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BioLiP

PDB CCD ID: 7LI
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.370CC(C)Oc1cccc(C=C2SC(=O)NC2=O)c1N3CCC[CH](N)C3
CACTVS 3.370CC(C)Oc1cccc(\C=C2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3
ACDLabs 12.01O=C1C(\SC(=O)N1)=C\c2cccc(OC(C)C)c2N3CCCC(N)C3
OpenEye OEToolkits 1.7.6CC(C)Oc1cccc(c1[N@]2CCC[C@H](C2)N)/C=C\3/C(=O)NC(=O)S3
OpenEye OEToolkits 1.7.6CC(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, Peter L 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).

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