Chemical Components in the PDB

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ATK : Summary

Code

ATK

One-letter code

X

Molecule name

(1-{6-[6-(cyclopentylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1-{6-[6-(cyclopentylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid
OpenEye OEToolkits 1.7.0 2-[1-[6-[6-(cyclopentylamino)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]ethanoic acid

Formula

C22 H22 N6 O2

Formal charge

0

Molecular weight

402.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)Cc1ccn(c1)c2nc(cnc2)n4ncc3ccc(cc34)NC5CCCC5
SMILES CACTVS 3.370 OC(=O)Cc1ccn(c1)c2cncc(n2)n3ncc4ccc(NC5CCCC5)cc34
SMILES OpenEye OEToolkits 1.7.0 c1cc2cnn(c2cc1NC3CCCC3)c4cncc(n4)n5ccc(c5)CC(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)Cc1ccn(c1)c2cncc(n2)n3ncc4ccc(NC5CCCC5)cc34
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc2cnn(c2cc1NC3CCCC3)c4cncc(n4)n5ccc(c5)CC(=O)O

IUPAC InChI

InChI=1S/C22H22N6O2/c29-22(30)9-15-7-8-27(14-15)20-12-23-13-21(26-20)28-19-10-18(6-5-16(19)11-24-28)25-17-3-1-2-4-17/h5-8,10-14,17,25H,1-4,9H2,(H,29,30)

IUPAC InChI key

YQTMYRNBXJDYDN-UHFFFAOYSA-N
ATK

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-01-05

Last modified at

2011-11-04

Status

Released

Obsoleted

Not Assigned