BioLiP

PDB

BioLiP

PDB CCD ID:

VSK

Number of entries in BioLiP:

Chemical formula:

C22 H27 N3 O

InChI:

InChI=1S/C22H27N3O/c1-14-10-15(2)18(16(3)11-14)8-9-24-22(26)20(23)12-17-13-25-21-7-5-4-6-19(17)21/h4-7,10-11,13,20,25H,8-9,12,23H2,1-3H3,(H,24,26)/t20-/m0/s1

InChIKey:

BQKLGIPTHQLBPK-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(c(c(c1)C)CCNC(=O)[C@H](Cc2c[nH]c3c2cccc3)N)C
CACTVS 3.385	Cc1cc(C)c(CCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(C)c1
CACTVS 3.385	Cc1cc(C)c(CCNC(=O)[CH](N)Cc2c[nH]c3ccccc23)c(C)c1
OpenEye OEToolkits 2.0.6	Cc1cc(c(c(c1)C)CCNC(=O)C(Cc2c[nH]c3c2cccc3)N)C

Name:

(2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide;
VSK-B24

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).