BioLiP

PDB

BioLiP

PDB CCD ID:

A1I7Y

Number of entries in BioLiP:

Chemical formula:

C16 H21 N3 O2 S2

InChI:

InChI=1S/C16H21N3O2S2/c20-14(17-10-4-3-5-11(22)8-10)7-2-1-6-13-15-12(9-23-13)18-16(21)19-15/h3-5,8,12-13,15,22H,1-2,6-7,9H2,(H,17,20)(H2,18,19,21)/t12-,13-,15-/m0/s1

InChIKey:

HLZRUWZNECQSHZ-YDHLFZDLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Sc1cccc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)c1
CACTVS 3.385	Sc1cccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S)NC(=O)CCCCC2C3C(CS2)NC(=O)N3
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S)NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3

Name:

5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(3-sulfanylphenyl)pentanamide

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).