BioLiP

PDB

BioLiP

PDB CCD ID:

GQ8

Number of entries in BioLiP:

Chemical formula:

C24 H26 N6 O

InChI:

InChI=1S/C24H26N6O/c1-15-3-2-10-29(15)14-23-27-20-8-5-18(12-21(20)28-23)26-24(31)16-4-9-22-17(11-16)13-25-30(22)19-6-7-19/h4-5,8-9,11-13,15,19H,2-3,6-7,10,14H2,1H3,(H,26,31)(H,27,28)/t15-/m0/s1

InChIKey:

FTNYJPRHIRILOI-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1CCCN1Cc2[nH]c3cc(ccc3n2)NC(=O)c4ccc5c(c4)cnn5C6CC6
CACTVS 3.385	C[C@H]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(ncc5c4)C6CC6)ccc3n2
OpenEye OEToolkits 2.0.6	C[C@H]1CCCN1Cc2[nH]c3cc(ccc3n2)NC(=O)c4ccc5c(c4)cnn5C6CC6
CACTVS 3.385	C[CH]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(ncc5c4)C6CC6)ccc3n2

Name:

1-cyclopropyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-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).