BioLiP

PDB

BioLiP

PDB CCD ID:

A1A2L

Number of entries in BioLiP:

Chemical formula:

C26 H32 F2 N4 O

InChI:

InChI=1S/C26H32F2N4O/c1-31(2)11-10-29-26(33)23-15-25-21(16-30-32(25)17-18-6-4-3-5-7-18)13-20(23)12-19-8-9-22(27)14-24(19)28/h8-9,13-16,18H,3-7,10-12,17H2,1-2H3,(H,29,33)

InChIKey:

KRBANHWMWFMMPJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CN(C)CCNC(=O)c1cc2c(cc1Cc1ccc(F)cc1F)cnn2CC1CCCCC1
OpenEye OEToolkits 2.0.7	CN(C)CCNC(=O)c1cc2c(cc1Cc3ccc(cc3F)F)cnn2CC4CCCCC4
CACTVS 3.385	CN(C)CCNC(=O)c1cc2n(CC3CCCCC3)ncc2cc1Cc4ccc(F)cc4F

Name:

1-(cyclohexylmethyl)-5-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1H-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).