Chemical Components in the PDB

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CDY : Summary

Code

CDY

One-letter code

X

Molecule name

2-CHLORODIDEOXYADENOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 [(2S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)tetrahydrofuran-2-yl]methanol
OpenEye OEToolkits 1.5.0 [(2S,5R)-5-(6-amino-2-chloro-purin-9-yl)oxolan-2-yl]methanol

Formula

C10 H12 Cl N5 O2

Formal charge

0

Molecular weight

269.688 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1nc(c2ncn(c2n1)C3OC(CC3)CO)N
SMILES CACTVS 3.341 Nc1nc(Cl)nc2n(cnc12)[CH]3CC[CH](CO)O3
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(nc(nc2n1C3CCC(O3)CO)Cl)N
Canonical SMILES CACTVS 3.341 Nc1nc(Cl)nc2n(cnc12)[C@H]3CC[C@@H](CO)O3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(nc(nc2n1[C@H]3CC[C@H](O3)CO)Cl)N

IUPAC InChI

InChI=1S/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1

IUPAC InChI key

FNLILOONPKMGST-NTSWFWBYSA-N
CDY

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned