BioLiP

PDB

BioLiP

PDB CCD ID:

8IS

Number of entries in BioLiP:

Chemical formula:

C24 H32 N2 O2

InChI:

InChI=1S/C24H32N2O2/c27-22(17-25-16-19-10-4-1-5-11-19)18-26-24(28)23(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h2-3,6-9,12-15,19,22-23,25,27H,1,4-5,10-11,16-18H2,(H,26,28)/t22-/m0/s1

InChIKey:

FUOOCCYGXAKPCY-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(c2ccccc2)C(=O)NCC(CNCC3CCCCC3)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(c2ccccc2)C(=O)NC[C@H](CNCC3CCCCC3)O
CACTVS 3.385	O[CH](CNCC1CCCCC1)CNC(=O)C(c2ccccc2)c3ccccc3
CACTVS 3.385	O[C@@H](CNCC1CCCCC1)CNC(=O)C(c2ccccc2)c3ccccc3

Name:

N-[(2S)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-2,2-diphenyl-ethanamide;
N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).