BioLiP

PDB

BioLiP

PDB CCD ID:

VYR

Number of entries in BioLiP:

Chemical formula:

C28 H33 Cl N4 O7 S2

InChI:

InChI=1S/C28H33ClN4O7S2/c1-3-20-22(33-13-14-39-17-27(33)34)5-4-6-25(20)42(36,37)31-21(28(35)32-11-9-19(38-2)10-12-32)15-18-16-23(40-30-18)24-7-8-26(29)41-24/h4-8,16,19,21,31H,3,9-15,17H2,1-2H3/t21-/m0/s1

InChIKey:

VOALXMVXTCHJGT-NRFANRHFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1c(cccc1[S](=O)(=O)N[C@@H](Cc2cc(on2)c3sc(Cl)cc3)C(=O)N4CC[C@H](CC4)OC)N5CCOCC5=O
OpenEye OEToolkits 1.9.2	CCc1c(cccc1S(=O)(=O)N[C@@H](Cc2cc(on2)c3ccc(s3)Cl)C(=O)N4CCC(CC4)OC)N5CCOCC5=O
ACDLabs 12.01	Clc5sc(c1onc(c1)CC(C(=O)N2CCC(OC)CC2)NS(=O)(=O)c4cccc(N3C(=O)COCC3)c4CC)cc5
OpenEye OEToolkits 1.9.2	CCc1c(cccc1S(=O)(=O)NC(Cc2cc(on2)c3ccc(s3)Cl)C(=O)N4CCC(CC4)OC)N5CCOCC5=O
CACTVS 3.385	CCc1c(cccc1[S](=O)(=O)N[CH](Cc2cc(on2)c3sc(Cl)cc3)C(=O)N4CC[CH](CC4)OC)N5CCOCC5=O

Name:

N-[(S)-1-[5-(5-Chloro-thiophen-2-yl)-isoxazol-3-ylmethyl]-2-(4-methoxy-piperidin-1-yl)-2-oxo-ethyl]-2-ethyl-3-(3-oxo-morpholin-4-yl)-benzenesulfonamide

ChEMBL:

CHEMBL3091505

ZINC:

ZINC000098209542

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).