BioLiP

PDB

BioLiP

PDB CCD ID:

XZU

Number of entries in BioLiP:

Chemical formula:

C20 H22 N2 O

InChI:

InChI=1S/C20H22N2O/c23-20(22-17-8-2-1-3-9-17)15-7-4-6-14(12-15)18-13-19(18)21-16-10-5-11-16/h1-4,6-9,12,16,18-19,21H,5,10-11,13H2,(H,22,23)/t18-,19+/m1/s1

InChIKey:

OGPXXRHRKMJPBF-MOPGFXCFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=O)c2cccc(c2)C3CC3NC4CCC4
CACTVS 3.385	O=C(Nc1ccccc1)c2cccc(c2)[C@H]3C[C@@H]3NC4CCC4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=O)c2cccc(c2)[C@H]3C[C@@H]3NC4CCC4
CACTVS 3.385	O=C(Nc1ccccc1)c2cccc(c2)[CH]3C[CH]3NC4CCC4
ACDLabs 12.01	O=C(Nc1ccccc1)c1cccc(c1)C1CC1NC1CCC1

Name:

3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-phenylbenzamide

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).