BioLiP

PDB

BioLiP

PDB CCD ID:

ZJ1

Number of entries in BioLiP:

Chemical formula:

C25 H35 N3 O3 S

InChI:

InChI=1S/C25H35N3O3S/c1-5-32(30,31)28(22-15-13-20(14-16-22)25(2,3)4)23(19-10-9-17-26-18-19)24(29)27-21-11-7-6-8-12-21/h9-10,13-18,21,23H,5-8,11-12H2,1-4H3,(H,27,29)/t23-/m1/s1

InChIKey:

ZCSLMPKXGXMPHB-HSZRJFAPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NC3CCCCC3
CACTVS 3.385	CC[S](=O)(=O)N([CH](C(=O)NC1CCCCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C
CACTVS 3.385	CC[S](=O)(=O)N([C@@H](C(=O)NC1CCCCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C
ACDLabs 12.01	CC(C)(C)c1ccc(cc1)N(C(c1cccnc1)C(=O)NC1CCCCC1)S(=O)(=O)CC
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC3CCCCC3

Name:

(2R)-2-[(4-tert-butylphenyl)(ethanesulfonyl)amino]-N-cyclohexyl-2-(pyridin-3-yl)acetamide

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).