BioLiP

PDB

BioLiP

PDB CCD ID:

BFB

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4 O2

InChI:

InChI=1S/C14H20N4O2/c1-10(15)17-9-5-8-12(13(16)19)18-14(20)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H2,15,17)(H2,16,19)(H,18,20)/t12-/m0/s1

InChIKey:

LWFFSSMDFWZNNW-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=N)NCCC[CH](NC(=O)c1ccccc1)C(N)=O
ACDLabs 10.04	O=C(NC(C(=O)N)CCCNC(=[N@H])C)c1ccccc1
OpenEye OEToolkits 1.5.0	[H]N=C(C)NCCCC(C(=O)N)NC(=O)c1ccccc1
OpenEye OEToolkits 1.5.0	[H]/N=C(/C)\NCCC[C@@H](C(=O)N)NC(=O)c1ccccc1
CACTVS 3.341	CC(=N)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O

Name:

N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]BENZAMIDE;
(S)-N-ALPHA-BENZOYL-N5-(2-FLUORO-1-IMINOETHYL)-L-ORNITHINE AMIDE

DrugBank:

DB07449

ZINC:

ZINC000016051936

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).