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BioLiP

PDB CCD ID: BM1
Number of entries in BioLiP: 1
Chemical formula: C17 H15 N O S
InChI: InChI=1S/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3/t17-/m1/s1
InChIKey: FQVDJZWFSZSGGA-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C2c1c(cccc1)C3(SCCN23)c4cccc(c4)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1)C23c4ccccc4C(=O)N2CCS3
OpenEye OEToolkits 1.5.0Cc1cccc(c1)[C@@]23c4ccccc4C(=O)N2CCS3
CACTVS 3.341Cc1cccc(c1)[C]23SCCN2C(=O)c4ccccc34
CACTVS 3.341Cc1cccc(c1)[C@]23SCCN2C(=O)c4ccccc34
Name:(R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE;
BM+21.1326
ChEMBL: CHEMBL430639
DrugBank: DB07472
ZINC: ZINC000003871749
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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