BioLiP

PDB

BioLiP

PDB CCD ID:

7LI

Number of entries in BioLiP:

Chemical formula:

C18 H23 N3 O3 S

InChI:

InChI=1S/C18H23N3O3S/c1-11(2)24-14-7-3-5-12(9-15-17(22)20-18(23)25-15)16(14)21-8-4-6-13(19)10-21/h3,5,7,9,11,13H,4,6,8,10,19H2,1-2H3,(H,20,22,23)/b15-9-/t13-/m1/s1

InChIKey:

ULMRMVZQMKZWKJ-MLJKTZRHSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)Oc1cccc(C=C2SC(=O)NC2=O)c1N3CCC[CH](N)C3
CACTVS 3.370	CC(C)Oc1cccc(\C=C2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3
ACDLabs 12.01	O=C1C(\SC(=O)N1)=C\c2cccc(OC(C)C)c2N3CCCC(N)C3
OpenEye OEToolkits 1.7.6	CC(C)Oc1cccc(c1[N@]2CCC[C@H](C2)N)/C=C\3/C(=O)NC(=O)S3
OpenEye OEToolkits 1.7.6	CC(C)Oc1cccc(c1N2CCCC(C2)N)C=C3C(=O)NC(=O)S3

Name:

(5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione

ChEMBL:

CHEMBL2048871

ZINC:

ZINC000084670254

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).