BioLiP

PDB

BioLiP

PDB CCD ID:

FAF

Number of entries in BioLiP:

Chemical formula:

C17 H24 N2 O3

InChI:

InChI=1S/C17H24N2O3/c1-12(2)9-16(18-13(3)21)17(22)19-15(11-20)10-14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,18,21)(H,19,22)/t15-,16-/m0/s1

InChIKey:

QRDDFQYJOFVDNR-HOTGVXAUSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)C=O
CACTVS 3.341	CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C=O
ACDLabs 10.04	O=C(NC(C(=O)NC(C=O)Cc1ccccc1)CC(C)C)C
OpenEye OEToolkits 1.5.0	CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C=O)NC(=O)C
OpenEye OEToolkits 1.5.0	CC(C)CC(C(=O)NC(Cc1ccccc1)C=O)NC(=O)C

Name:

2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE

DrugBank:

DB07749

ZINC:

ZINC000003874344

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).