Chemical Components in the PDB

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1CC : Summary

Code

1CC

One-letter code

C

Molecule name

5-carboxy-2'-deoxycytidine monophosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 5-carboxy-2'-deoxycytidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6 4-azanyl-2-oxidanylidene-1-[(2R,4S,5R)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidine-5-carboxylic acid

Formula

C10 H14 N3 O9 P

Formal charge

0

Molecular weight

351.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O)N
SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1C(O)=O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
SMILES OpenEye OEToolkits 1.7.6 C1C(C(OC1N2C=C(C(=NC2=O)N)C(=O)O)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1C(O)=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)C(=O)O)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C10H14N3O9P/c11-8-4(9(15)16)2-13(10(17)12-8)7-1-5(14)6(22-7)3-21-23(18,19)20/h2,5-7,14H,1,3H2,(H,15,16)(H2,11,12,17)(H2,18,19,20)/t5-,6+,7+/m0/s1

IUPAC InChI key

WEUNVGZSKGOUOC-RRKCRQDMSA-N
1CC

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DC

Defined at

2011-11-17

Last modified at

2012-02-10

Status

Released

Obsoleted

Not Assigned