BioLiP

PDB

BioLiP

PDB CCD ID:

33L

Number of entries in BioLiP:

Chemical formula:

C18 H21 N3 O2

InChI:

InChI=1S/C18H21N3O2/c19-11-12-20-18(23)16(13-14-7-3-1-4-8-14)21-17(22)15-9-5-2-6-10-15/h1-10,16H,11-13,19H2,(H,20,23)(H,21,22)/t16-/m0/s1

InChIKey:

WNPRWIUDHVJPCD-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CC(C(=O)NCCN)NC(=O)c2ccccc2
CACTVS 3.385	NCCNC(=O)[CH](Cc1ccccc1)NC(=O)c2ccccc2
ACDLabs 12.01	O=C(NCCN)C(NC(=O)c1ccccc1)Cc2ccccc2
CACTVS 3.385	NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C[C@@H](C(=O)NCCN)NC(=O)c2ccccc2

Name:

N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide;
Nalpha-benzoyl-N-[(2Z)-2-iminoethyl]-L-phenylalaninamide, bound form

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).