BioLiP

PDB

BioLiP

PDB CCD ID:

GQ5

Number of entries in BioLiP:

Chemical formula:

C22 H24 N6 O

InChI:

InChI=1S/C22H24N6O/c1-14-4-3-9-28(14)13-21-25-18-7-6-17(11-19(18)26-21)24-22(29)15-5-8-20-16(10-15)12-23-27(20)2/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,24,29)(H,25,26)/t14-/m0/s1

InChIKey:

QGNDVASWIHEXCL-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@H]1CCCN1Cc2[nH]c3cc(ccc3n2)NC(=O)c4ccc5c(c4)cnn5C
OpenEye OEToolkits 2.0.6	CC1CCCN1Cc2[nH]c3cc(ccc3n2)NC(=O)c4ccc5c(c4)cnn5C
CACTVS 3.385	C[CH]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(C)ncc5c4)ccc3n2
CACTVS 3.385	C[C@H]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(C)ncc5c4)ccc3n2

Name:

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

ChEMBL:

CHEMBL4552313

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).