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BioLiP

PDB CCD ID: S94
Number of entries in BioLiP: 2
Chemical formula: C21 H24 N2 O2
InChI: InChI=1S/C21H24N2O2/c24-21(22-20-15-19(20)16-7-3-1-4-8-16)23-13-11-18(12-14-23)25-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2,(H,22,24)/t19-,20+/m1/s1
InChIKey: SAKQSHLUPVUJDT-UXHICEINSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(N[CH]1C[CH]1c2ccccc2)N3CC[CH](CC3)Oc4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2CC2NC(=O)N3CCC(CC3)Oc4ccccc4
CACTVS 3.385O=C(N[C@H]1C[C@@H]1c2ccccc2)N3CC[C@@H](CC3)Oc4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@H]2C[C@@H]2NC(=O)N3CCC(CC3)Oc4ccccc4
ACDLabs 12.01O=C(NC2CC2c1ccccc1)N4CCC(Oc3ccccc3)CC4
Name:4-phenoxy-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide
ChEMBL: CHEMBL3114611
ZINC: ZINC000103269894
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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