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BioLiP

PDB CCD ID: C95
Number of entries in BioLiP: 2
Chemical formula: C15 H10 N2 O4 S
InChI: InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-
InChIKey: JLRKRQCTYQGDKJ-GHXNOFRVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)C(=O)O)S1
OpenEye OEToolkits 1.5.0[H]/N=C/1\NC(=O)/C(=C/c2ccc(o2)c3ccc(cc3)C(=O)O)/S1
CACTVS 3.341OC(=O)c1ccc(cc1)c2oc(cc2)C=C3SC(=N)NC3=O
ACDLabs 10.04O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(C(=O)O)cc2)cc3
CACTVS 3.341OC(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(=N)NC3=O
Name:4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID
ChEMBL: CHEMBL233349
DrugBank: DB07539
ZINC: ZINC000003029819
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)(download the PDF file).
  • 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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