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BioLiP

PDB CCD ID: WVZ
Number of entries in BioLiP: 1
Chemical formula: C15 H13 N O
InChI: InChI=1S/C15H13NO/c17-14-10-12-8-4-5-9-13(12)15(16-14)11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)/t15-/m0/s1
InChIKey: IAOCKKZVKNCZPK-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1Cc2ccccc2[CH](N1)c3ccccc3
CACTVS 3.385O=C1Cc2ccccc2[C@@H](N1)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2c3ccccc3CC(=O)N2
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2c3ccccc3CC(=O)N2
Name:(1~{S})-1-phenyl-2,4-dihydro-1~{H}-isoquinolin-3-one
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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