Chemical Components in the PDB

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8CP : Summary

Code

8CP

One-letter code

X

Molecule name

2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]cytidine

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]cytidine
OpenEye OEToolkits 2.0.6 [[[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid

Formula

C9 H17 N4 O12 P3

Formal charge

0

Molecular weight

466.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(C=CC(=NC1=O)N)C2OC(C(C2)O)COP(=O)(O)OP(O)(NP(=O)(O)O)=O
SMILES CACTVS 3.385 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2
SMILES OpenEye OEToolkits 2.0.6 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.385 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2
Canonical SMILES OpenEye OEToolkits 2.0.6 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C9H17N4O12P3/c10-7-1-2-13(9(15)11-7)8-3-5(14)6(24-8)4-23-28(21,22)25-27(19,20)12-26(16,17)18/h1-2,5-6,8,14H,3-4H2,(H,21,22)(H2,10,11,15)(H4,12,16,17,18,19,20)/t5-,6+,8+/m0/s1

IUPAC InChI key

ICHPBSCTWPZUQK-SHYZEUOFSA-N
8CP

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-19

Last modified at

2017-07-21

Status

Released

Obsoleted

Not Assigned