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BioLiP

PDB CCD ID: 34N
Number of entries in BioLiP: 1
Chemical formula: C24 H21 F N2 O3 S
InChI: InChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1
InChIKey: OXJGQTIVCHEXQS-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CS(=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c2ccc(cc2)C#N)c3ccc(cc3)F
CACTVS 3.370C[S](=O)(=O)c1ccc(cc1)[CH](CCNC(=O)c2ccc(cc2)C#N)c3ccc(F)cc3
OpenEye OEToolkits 1.7.0CS(=O)(=O)c1ccc(cc1)C(CCNC(=O)c2ccc(cc2)C#N)c3ccc(cc3)F
CACTVS 3.370C[S](=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c2ccc(cc2)C#N)c3ccc(F)cc3
ACDLabs 12.01O=S(=O)(c1ccc(cc1)C(c2ccc(F)cc2)CCNC(=O)c3ccc(C#N)cc3)C
Name:4-cyano-N-{(3S)-3-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]propyl}benzamide
ChEMBL: CHEMBL556717
ZINC: ZINC000039299563
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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