BioLiP

PDB

BioLiP

PDB CCD ID:

A1IZ3

Number of entries in BioLiP:

Chemical formula:

C30 H38 F2 N4 O3

InChI:

InChI=1S/C30H38F2N4O3/c1-38-20-22-8-5-12-35(17-22)13-11-33-30(37)25-16-27-23(19-36(34-27)18-21-6-3-2-4-7-21)14-29(25)39-28-10-9-24(31)15-26(28)32/h9-10,14-16,19,21-22H,2-8,11-13,17-18,20H2,1H3,(H,33,37)

InChIKey:

OJJHRKPNNTZEQJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC[CH]1CCCN(CCNC(=O)c2cc3nn(CC4CCCCC4)cc3cc2Oc5ccc(F)cc5F)C1
OpenEye OEToolkits 2.0.7	COC[C@@H]1CCCN(C1)CCNC(=O)c2cc3c(cc2Oc4ccc(cc4F)F)cn(n3)CC5CCCCC5
CACTVS 3.385	COC[C@@H]1CCCN(CCNC(=O)c2cc3nn(CC4CCCCC4)cc3cc2Oc5ccc(F)cc5F)C1
OpenEye OEToolkits 2.0.7	COCC1CCCN(C1)CCNC(=O)c2cc3c(cc2Oc4ccc(cc4F)F)cn(n3)CC5CCCCC5

Name:

5-[2,4-bis(fluoranyl)phenoxy]-2-(cyclohexylmethyl)-~{N}-[2-[(3~{R})-3-(methoxymethyl)piperidin-1-yl]ethyl]indazole-6-carboxamide;
2-(cyclohexylmethyl)-5-(2,4-difluorophenoxy)-N-(2-(3-(methoxymethyl)piperidin-1-yl)ethyl)-2H-indazole-6-carboxamide

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).