BioLiP

PDB

BioLiP

PDB CCD ID:

FDI

Number of entries in BioLiP:

Chemical formula:

C15 H20 N2 O4

InChI:

InChI=1S/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)

InChIKey:

USKXJFHTBQWXCS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCC(CC)C(=O)Nc1cc(ccc1NC(=O)C)C(=O)O
ACDLabs 10.04	O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)C(CC)CC
CACTVS 3.341	CCC(CC)C(=O)Nc1cc(ccc1NC(C)=O)C(O)=O

Name:

4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID

DrugBank:

DB07762

ZINC:

ZINC000002047891

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).