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BioLiP

PDB CCD ID: 0M3
Number of entries in BioLiP: 2
Chemical formula: C27 H31 N3 O3 S
InChI: InChI=1S/C27H31N3O3S/c1-20-12-14-25(15-13-20)34(32,33)30-24-16-23(17-28-18-24)27(31)29-19-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23-24,26,28,30H,16-19H2,1H3,(H,29,31)/t23-,24+/m0/s1
InChIKey: TUYPQRDSHLXMFM-BJKOFHAPSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NC3CC(C(=O)NCC(c1ccccc1)c2ccccc2)CNC3)c4ccc(cc4)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)N[C@@H]2C[C@@H](CNC2)C(=O)NCC(c3ccccc3)c4ccccc4
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)N[C@H]2CNC[C@H](C2)C(=O)NCC(c3ccccc3)c4ccccc4
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)N[CH]2CNC[CH](C2)C(=O)NCC(c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)NC2CC(CNC2)C(=O)NCC(c3ccccc3)c4ccccc4
Name:(3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide
ChEMBL: CHEMBL2322204
ZINC: ZINC000043151992
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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