Chemical Components in the PDB

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2WC : Summary

Code

2WC

One-letter code

X

Molecule name

3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzoic acid
OpenEye OEToolkits 1.9.2 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid

Formula

C20 H23 N5 O3

Formal charge

0

Molecular weight

381.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c4cccc(c3nc2nc(nc(OCC1CCCCC1)c2n3)N)c4C
SMILES CACTVS 3.385 Cc1c(cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 Cc1c(cccc1C(=O)O)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N
Canonical SMILES CACTVS 3.385 Cc1c(cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(cccc1C(=O)O)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N

IUPAC InChI

InChI=1S/C20H23N5O3/c1-11-13(8-5-9-14(11)19(26)27)16-22-15-17(23-16)24-20(21)25-18(15)28-10-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10H2,1H3,(H,26,27)(H3,21,22,23,24,25)

IUPAC InChI key

GPGNHDACAOAHAF-UHFFFAOYSA-N
2WC

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-19

Last modified at

2014-12-05

Status

Released

Obsoleted

Not Assigned