BioLiP

PDB

BioLiP

PDB CCD ID:

A1JL5

Number of entries in BioLiP:

Chemical formula:

C31 H31 F2 N5 O2 S

InChI:

InChI=1S/C31H31F2N5O2S/c1-31(2,3)20-5-7-23(8-6-20)38-29(36-37-30(38)41-4)27(13-18-11-21(32)15-22(33)12-18)35-28(40)14-19-17-34-26-10-9-24(39)16-25(19)26/h5-12,15-17,27,34,39H,13-14H2,1-4H3,(H,35,40)/t27-/m0/s1

InChIKey:

VUHINFPHZUDBOZ-MHZLTWQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)n2c(nnc2SC)[C@H](Cc3cc(cc(c3)F)F)NC(=O)Cc4c[nH]c5c4cc(cc5)O
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)n2c(nnc2SC)C(Cc3cc(cc(c3)F)F)NC(=O)Cc4c[nH]c5c4cc(cc5)O
CACTVS 3.385	CSc1nnc([CH](Cc2cc(F)cc(F)c2)NC(=O)Cc3c[nH]c4ccc(O)cc34)n1c5ccc(cc5)C(C)(C)C
CACTVS 3.385	CSc1nnc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc3c[nH]c4ccc(O)cc34)n1c5ccc(cc5)C(C)(C)C

Name:

(S)-N-(1-(5-((2-amino-2-oxoethyl)thio)-4-(4-(tert-Butyl)phenyl)-4H-1,2,4-triazol-3-yl)-2-(3,5-difluorophenyl)ethyl)-2-(5-hydroxy-1H-indol-3-yl)acetamide;
~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[4-(4-~{tert}-butylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(5-oxidanyl-1~{H}-indol-3-yl)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).