Chemical Components in the PDB

pdbe.org/chem
spacer

CC7 : Summary

Code

CC7

One-letter code

X

Molecule name

4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2(1H)-one
OpenEye OEToolkits 1.5.0 4-amino-1-[(1R,4S,6S,7R,8R)-4,7-dihydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]pyrimidin-2-one

Formula

C9 H12 N3 O7 P

Formal charge

0

Molecular weight

305.181 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(N)C=CN1C3OC2COP(=O)(OC2C3O)O
SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[CH]2O[CH]3CO[P](O)(=O)O[CH]3[CH]2O
SMILES OpenEye OEToolkits 1.5.0 C1C2C(C(C(O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O
Canonical SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H]3CO[P@@](O)(=O)O[C@H]3[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O[P@](=O)(O1)O

IUPAC InChI

InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1

IUPAC InChI key

WCPTXJJVVDAEMW-XVFCMESISA-N
CC7

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned