BioLiP

PDB

BioLiP

PDB CCD ID:

AIL

Number of entries in BioLiP:

Chemical formula:

C13 H18 N4 O2 S2

InChI:

InChI=1S/C13H18N4O2S2/c18-12(11-6-21-7-16-11)15-5-9-3-10(14-4-9)13(19)17-1-2-20-8-17/h6-7,9-10,14H,1-5,8H2,(H,15,18)/t9-,10-/m0/s1

InChIKey:

KFQMVMSMRNCTET-UWVGGRQHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c(ncs1)C(=O)NCC2CC(NC2)C(=O)N3CCSC3
CACTVS 3.341	O=C(NC[C@@H]1CN[C@@H](C1)C(=O)N2CCSC2)c3cscn3
OpenEye OEToolkits 1.5.0	c1c(ncs1)C(=O)NC[C@H]2C[C@H](NC2)C(=O)N3CCSC3
ACDLabs 10.04	O=C(N1CSCC1)C3NCC(CNC(=O)c2ncsc2)C3
CACTVS 3.341	O=C(NC[CH]1CN[CH](C1)C(=O)N2CCSC2)c3cscn3

Name:

N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN-3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE

ChEMBL:

CHEMBL1230909

ZINC:

ZINC000013982570

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).