6131
  -OEChem-12110711182D

 35 36  0     1  0  0  0  0  0999 V2000
    6.8909   -3.2767    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -2.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -0.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -2.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    0.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -2.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -4.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -3.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -1.7632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118   -0.8121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7208   -1.7632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208   -0.2243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.6662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -1.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -1.6662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -2.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -3.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    0.9657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    2.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    4.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    4.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -2.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953   -4.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  1  0  0  0
  3 28  1  0  0  0  0
 14  4  1  1  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
 16 10  1  6  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 21  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  6  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6131

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17H,10H2

> <PUBCHEM_CACTVS_XLOGP>
-4.2

> <PUBCHEM_EXACT_MASS>
323.051851

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N3O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
323.196521

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
175

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.051851

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_SUBSTANCE_ID>
29196208

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
C5P

> <PUBCHEM_EXT_DATASOURCE_REGID>
60648.3

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 2YYU
Crystal Structure Of Uncharacterized Conserved Protein From Thermotoga Maritima
Lyase
Crystal Structure Of Uncharacterized Conserved Protein From Thermotoga Maritima Tim Barrel, Structural Genomics, Nppsfa, National Project On Protein Structural And Functional Analyses, Riken Structural GenomicsPROTEOMICS INITIATIVE, RSGI, LYASE Mol_id: 1; Molecule: Orotidine 5'-Phosphate Decarboxylase; Chain: A, B; Synonym: Omp Decarboxylase, Ompdcase, Ompdecase; Ec: 4.1.1.23; Engineered: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
C5P

> <PUBCHEM_XREF_EXT_ID>
60648.3

> <PUBCHEM_NCBI_MMDB_ID>
60648

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/MMDB/mmdb.shtml

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=60648

> <PUBCHEM_CID_ASSOCIATIONS>
6131  1

> <PUBCHEM_BONDANNOTATIONS>
16  10  6
10  18  8
10  19  8
11  19  8
11  21  8
15  17  6
18  20  8
20  21  8
13  3  5
14  4  5

$$$$