BioLiP

PDB

BioLiP

PDB CCD ID:

V91

Number of entries in BioLiP:

Chemical formula:

C16 H18 N4 O2 S2

InChI:

InChI=1S/C16H18N4O2S2/c21-14(11-2-1-5-17-11)19-13-4-3-12(24-13)16(22)20-8-10(9-20)15-18-6-7-23-15/h3-4,6-7,10-11,17H,1-2,5,8-9H2,(H,19,21)/t11-/m0/s1

InChIKey:

XXEFZFWFYAPRID-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn3)[CH]4CCCN4
CACTVS 3.385	O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn3)[C@@H]4CCCN4
OpenEye OEToolkits 2.0.7	c1cc(sc1C(=O)N2CC(C2)c3nccs3)NC(=O)[C@@H]4CCCN4
OpenEye OEToolkits 2.0.7	c1cc(sc1C(=O)N2CC(C2)c3nccs3)NC(=O)C4CCCN4
ACDLabs 12.01	C(C1CCCN1)(Nc4ccc(C(N2CC(C2)c3nccs3)=O)s4)=O

Name:

N-(5-{3-[(2S)-1,3-thiazolidin-2-yl]azetidine-1-carbonyl}thiophen-2-yl)-L-prolinamide

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).