BioLiP Library

BioLiP Library

PDB CCD ID:

B4Q

Number of entries in BioLiP:

Chemical formula:

C25 H27 N3

InChI:

InChI=1S/C25H27N3/c1-3-20-8-4-5-9-22(20)21-13-12-19(16-18(21)2)17-26-15-14-25-27-23-10-6-7-11-24(23)28-25/h4-13,16,26H,3,14-15,17H2,1-2H3,(H,27,28)

InChIKey:

RSVKXSDKUVRNRZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCc1ccccc1c2ccc(cc2C)CNCCc3[nH]c4ccccc4n3
CACTVS 3.385	CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2C

Name:

2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methyl-phenyl]methyl]ethanamine;
CAM4739

Reference:

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

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