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BioLiP

PDB CCD ID: SCB
Number of entries in BioLiP: 2
Chemical formula: C24 H19 Cl N2 O5 S
InChI: InChI=1S/C24H19ClN2O5S/c1-31-12-11-27-22(28)21(33-24(27)26-16-5-3-2-4-6-16)14-17-8-10-20(32-17)15-7-9-19(25)18(13-15)23(29)30/h2-10,13-14H,11-12H2,1H3,(H,29,30)/b21-14+,26-24-
InChIKey: BLYOIVXXTIAFFL-QPVYCHHJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COCCN1C(=O)C(SC1=Nc2ccccc2)=Cc3oc(cc3)c4ccc(Cl)c(c4)C(O)=O
CACTVS 3.341COCCN1C(=O)\C(SC1=Nc2ccccc2)=C/c3oc(cc3)c4ccc(Cl)c(c4)C(O)=O
OpenEye OEToolkits 1.5.0COCCN1C(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(=O)O)Cl)SC1=Nc4ccccc4
ACDLabs 10.04Clc1ccc(cc1C(=O)O)c2oc(cc2)/C=C4/S/C(=N\c3ccccc3)N(C4=O)CCOC
Name:2-CHLORO-5-(5-{(E)-[(2Z)-3-(2-METHOXYETHYL)-4-OXO-2-(PHENYLIMINO)-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}-2-FURYL)BENZOIC ACID
ZINC: ZINC000008400586
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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