BioLiP

PDB

BioLiP

PDB CCD ID:

A1IHB

Number of entries in BioLiP:

Chemical formula:

C42 H54 N4 O3 S

InChI:

InChI=1S/C42H54N4O3S/c1-29-18-30(2)41(31(3)19-29)50(48,49)45-36-15-16-38-37(23-36)44-39(46(38)28-32-12-8-7-9-13-32)14-10-5-4-6-11-17-43-40(47)27-42-24-33-20-34(25-42)22-35(21-33)26-42/h7-9,12-13,15-16,18-19,23,33-35,45H,4-6,10-11,14,17,20-22,24-28H2,1-3H3,(H,43,47)/t33?,34?,35?,42-

InChIKey:

ICJUXBWVXRFIBW-UGDOBHGRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n3Cc4ccccc4)CCCCCCCNC(=O)CC56CC7CC(C5)CC(C7)C6)C
CACTVS 3.385	Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCNC(=O)CC56CC7CC(CC(C7)C5)C6)nc3c2

Name:

2-(1-adamantyl)-~{N}-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]ethanamide

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).