BioLiP

PDB

BioLiP

PDB CCD ID:

TTT

Number of entries in BioLiP:

Chemical formula:

C20 H20 N2 O

InChI:

InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1

InChIKey:

UVERBUNNCOKGNZ-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)N
CACTVS 3.341	C[CH](NC(=O)c1cc(N)ccc1C)c2cccc3ccccc23
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)N
CACTVS 3.341	C[C@@H](NC(=O)c1cc(N)ccc1C)c2cccc3ccccc23
ACDLabs 10.04	O=C(c1cc(N)ccc1C)NC(c3c2ccccc2ccc3)C

Name:

5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

ChEMBL:

CHEMBL549695

DrugBank:

DB08656

ZINC:

ZINC000043012570

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).