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- ChemComp-CPR: 6-CHLOROPURINE RIBOSIDE, 5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: CPR
NameName: 6-chloropurine riboside, 5'-monophosphate

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Chemical information

Composition
Formula: C10H13ClN4O7P / Number of atoms: 36 / Formula weight: 367.66 / Formal charge: 1
Others

1b3o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CPR / Model coordinates PDB-ID: 1B3O
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Clc1c2ncn(c2nc[nH+]1)C3OC(C(O)C3O)COP(=O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(Cl)[nH+]cnc23
OpenEye OEToolkits 1.5.0c1[nH+]c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)Cl

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SMILES CANONICAL

CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(Cl)[nH+]cnc23
OpenEye OEToolkits 1.5.0c1[nH+]c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)Cl

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InChI

InChI 1.03InChI=1S/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03ALOBOMYIOYNCBS-KQYNXXCUSA-O

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SYSTEMATIC NAME

ACDLabs 10.046-chloro-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-1-ium
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(6-chloropurin-1-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 4 items

PDB-1b3o:
TERNARY COMPLEX OF HUMAN TYPE-II INOSINE MONOPHOSPHATE DEHYDROGENASE WITH 6-CL-IMP AND SELENAZOLE ADENINE DINUCLEOTIDE

PDB-1jcn:
BINARY COMPLEX OF HUMAN TYPE-I INOSINE MONOPHOSPHATE DEHYDROGENASE WITH 6-CL-IMP

PDB-1nfb:
Ternary complex of the human type II Inosine Monophosphate Dedhydrogenase with 6Cl-IMP and NAD

PDB-6mjy:
M. thermoresistible GuaB2 delta-CBS in complex with 6Cl-IMP

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