BioLiP

PDB

BioLiP

PDB CCD ID:

A1IJR

Number of entries in BioLiP:

Chemical formula:

C32 H36 N6 O7 S2

InChI:

InChI=1S/C32H36N6O7S2/c33-12-15-44-17-18-45-16-14-35-28(41)23(36-30(43)25-20-47-32(38-25)22-8-2-4-11-27(22)40)9-5-6-13-34-29(42)24-19-46-31(37-24)21-7-1-3-10-26(21)39/h1-8,10-11,19-20,23,39-40H,9,12-18,33H2,(H,34,42)(H,35,41)(H,36,43)/b6-5+/t23-/m0/s1

InChIKey:

XXLRAKAOROYBMD-NFOSPISASA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCCOCCOCCNC(=O)[CH](CC=CCNC(=O)c1csc(n1)c2ccccc2O)NC(=O)c3csc(n3)c4ccccc4O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)c2nc(cs2)C(=O)NC/C=C/C[C@@H](C(=O)NCCOCCOCCN)NC(=O)c3csc(n3)c4ccccc4O)O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)c2nc(cs2)C(=O)NCC=CCC(C(=O)NCCOCCOCCN)NC(=O)c3csc(n3)c4ccccc4O)O
CACTVS 3.385	NCCOCCOCCNC(=O)[C@H](C/C=C/CNC(=O)c1csc(n1)c2ccccc2O)NC(=O)c3csc(n3)c4ccccc4O

Name:

~{N}-[(~{E},5~{S})-6-[2-[2-(2-azanylethoxy)ethoxy]ethylamino]-5-[[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]carbonylamino]-6-oxidanylidene-hex-2-enyl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide

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).