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BioLiP

PDB CCD ID: S38
Number of entries in BioLiP: 2
Chemical formula: C17 H14 N2 O
InChI: InChI=1S/C17H14N2O/c18-11-12-6-8-14(9-7-12)17(20)19-16-10-15(16)13-4-2-1-3-5-13/h1-9,15-16H,10H2,(H,19,20)/t15-,16+/m1/s1
InChIKey: RPFFDFASGIBGIP-CVEARBPZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C(N[CH]1C[CH]1c2ccccc2)c3ccc(cc3)C#N
OpenEye OEToolkits 1.7.0c1ccc(cc1)C2CC2NC(=O)c3ccc(cc3)C#N
CACTVS 3.370O=C(N[C@H]1C[C@@H]1c2ccccc2)c3ccc(cc3)C#N
ACDLabs 12.01O=C(NC2CC2c1ccccc1)c3ccc(C#N)cc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)[C@H]2C[C@@H]2NC(=O)c3ccc(cc3)C#N
Name:4-cyano-N-[(1S,2R)-2-phenylcyclopropyl]benzamide
ChEMBL: CHEMBL1615212
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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