BioLiP

PDB

BioLiP

PDB CCD ID:

GIK

Number of entries in BioLiP:

Chemical formula:

C21 H23 Cl N4 O2

InChI:

InChI=1S/C21H23ClN4O2/c1-12-21-19(26-25-12)9-14(17-7-8-23-11-18(17)22)10-20(21)28-16-5-3-15(4-6-16)24-13(2)27/h7-11,15-16H,3-6H2,1-2H3,(H,24,27)(H,25,26)/t15-,16-

InChIKey:

VCIOFIORKGNIFB-WKILWMFISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N[CH]1CC[CH](CC1)Oc2cc(cc3[nH]nc(C)c23)c4ccncc4Cl
OpenEye OEToolkits 2.0.7	Cc1c2c(cc(cc2OC3CCC(CC3)NC(=O)C)c4ccncc4Cl)[nH]n1
CACTVS 3.385	CC(=O)N[C@H]1CC[C@@H](CC1)Oc2cc(cc3[nH]nc(C)c23)c4ccncc4Cl

Name:

~{N}-[4-[[6-(3-chloranylpyridin-4-yl)-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexyl]ethanamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

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).