BioLiP

PDB

BioLiP

PDB CCD ID:

Y96

Number of entries in BioLiP:

Chemical formula:

C21 H20 N2 O2

InChI:

InChI=1S/C21H20N2O2/c1-14-10-11-16(13-22-25)12-20(14)21(24)23-15(2)18-9-5-7-17-6-3-4-8-19(17)18/h3-13,15,25H,1-2H3,(H,23,24)/b22-13+/t15-/m1/s1

InChIKey:

UTAGJMUNTWRPTE-IKMPRTQCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1c(ccc(\C=N\O)c1)C)NC(C)c2cccc3c2cccc3
CACTVS 3.385	C[C@@H](NC(=O)c1cc(ccc1C)\C=N\O)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)C=NO
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)/C=N/O
CACTVS 3.385	C[CH](NC(=O)c1cc(ccc1C)C=NO)c2cccc3ccccc23

Name:

5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide

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).