BioLiP

PDB

BioLiP

PDB CCD ID:

ST6

Number of entries in BioLiP:

Chemical formula:

C11 H14 N3 O4

InChI:

InChI=1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p+1

InChIKey:

FJGXEWVOOHZQDN-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)C[NH3+]
OpenEye OEToolkits 1.5.0	CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(=O)O
CACTVS 3.341	CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(O)=O

Name:

4-(ACETYLAMINO)-3-[(AMINOACETYL)AMINO]BENZOIC ACID

DrugBank:

DB02829

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).