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BioLiP

PDB CCD ID: BM5
Number of entries in BioLiP: 1
Chemical formula: C18 H15 N O3 S
InChI: InChI=1S/C18H15NO3S/c1-22-17(21)15-11-23-18(12-7-3-2-4-8-12)14-10-6-5-9-13(14)16(20)19(15)18/h2-10,15H,11H2,1H3/t15-,18+/m0/s1
InChIKey: JYIHODAXBBPFQF-MAUKXSAKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)[CH]1CS[C]2(N1C(=O)c3ccccc23)c4ccccc4
CACTVS 3.341COC(=O)[C@@H]1CS[C@]2(N1C(=O)c3ccccc23)c4ccccc4
OpenEye OEToolkits 1.5.0COC(=O)C1CSC2(N1C(=O)c3c2cccc3)c4ccccc4
ACDLabs 10.04O=C2c1c(cccc1)C3(SCC(N23)C(=O)OC)c4ccccc4
OpenEye OEToolkits 1.5.0COC(=O)[C@@H]1CS[C@]2(N1C(=O)c3c2cccc3)c4ccccc4
Name:(R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER;
BM +50.0934
DrugBank: DB07473
ZINC: ZINC000003871752
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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