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BioLiP

PDB CCD ID: THI
Number of entries in BioLiP: 0
Chemical formula: C16 H13 N O S
InChI: InChI=1S/C16H13NOS/c18-15-13-8-4-5-9-14(13)16(17(15)10-11-19-16)12-6-2-1-3-7-12/h1-9H,10-11H2/t16-/m0/s1
InChIKey: CTGFADZNCCTVMP-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O=C1N2CCS[C]2(c3ccccc3)c4ccccc14
OpenEye OEToolkits 1.5.0c1ccc(cc1)C23c4ccccc4C(=O)N2CCS3
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@]23c4ccccc4C(=O)N2CCS3
CACTVS 3.341O=C1N2CCS[C@@]2(c3ccccc3)c4ccccc14
ACDLabs 10.04O=C2c1c(cccc1)C3(SCCN23)c4ccccc4
Name:THIAZOLO-3-PHENYLISOINDOL-1-ONE
ChEMBL: CHEMBL310070
ZINC: ZINC000002020188
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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