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BioLiP

PDB CCD ID: CCK
Number of entries in BioLiP: 2
Chemical formula: C20 H20 N6 O2
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)
InChIKey: BBYRUZKRFAIQSR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)n4ccc(c4)CC(=O)O
ACDLabs 10.04O=C(O)Cc1ccn(c1)c2nc(cnc2)n4ncc3ccc(cc34)NC(C)C
CACTVS 3.341CC(C)Nc1ccc2cnn(c3cncc(n3)n4ccc(CC(O)=O)c4)c2c1
Name:[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
ChEMBL: CHEMBL1231683
DrugBank: DB07546
ZINC: ZINC000039187974
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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