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BioLiP

PDB CCD ID: 8UW
Number of entries in BioLiP: 1
Chemical formula: C25 H34 N2 O2
InChI: InChI=1S/C25H34N2O2/c28-23(18-26-17-20-10-4-1-5-11-20)19-27-25(29)16-24(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h2-3,6-9,12-15,20,23-24,26,28H,1,4-5,10-11,16-19H2,(H,27,29)/t23-/m1/s1
InChIKey: AGQFRFDHZZBREO-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@H](CNCC1CCCCC1)CNC(=O)CC(c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(CC(=O)NCC(CNCC2CCCCC2)O)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(CC(=O)NC[C@@H](CNCC2CCCCC2)O)c3ccccc3
CACTVS 3.385O[CH](CNCC1CCCCC1)CNC(=O)CC(c2ccccc2)c3ccccc3
Name:N-[(2R)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-3,3-diphenyl-propanamide;
N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide
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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