Chemical Components in the PDB

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CCK : Summary

Code

CCK

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
OpenEye OEToolkits 1.5.0 2-[1-[6-[6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]ethanoic acid

Formula

C20 H20 N6 O2

Formal charge

0

Molecular weight

376.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)Cc1ccn(c1)c2nc(cnc2)n4ncc3ccc(cc34)NC(C)C
SMILES CACTVS 3.341 CC(C)Nc1ccc2cnn(c3cncc(n3)n4ccc(CC(O)=O)c4)c2c1
SMILES OpenEye OEToolkits 1.5.0 CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)n4ccc(c4)CC(=O)O
Canonical SMILES CACTVS 3.341 CC(C)Nc1ccc2cnn(c3cncc(n3)n4ccc(CC(O)=O)c4)c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)n4ccc(c4)CC(=O)O

IUPAC InChI

InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)

IUPAC InChI key

BBYRUZKRFAIQSR-UHFFFAOYSA-N
CCK

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned