BioLiP

PDB

BioLiP

PDB CCD ID:

24Z

Number of entries in BioLiP:

Chemical formula:

C17 H19 N5 O5

InChI:

InChI=1S/C17H19N5O5/c18-17(25)12-7-15(22(26)27)14(20-6-2-4-16(23)24)8-13(12)21-10-11-3-1-5-19-9-11/h1,3,5,7-9,20-21H,2,4,6,10H2,(H2,18,25)(H,23,24)

InChIKey:

UOLGTPNXRYIVCE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NC(=O)c1cc(c(NCCCC(O)=O)cc1NCc2cccnc2)[N+]([O-])=O
ACDLabs 12.01	O=C(O)CCCNc2cc(NCc1cccnc1)c(C(=O)N)cc2[N+]([O-])=O
OpenEye OEToolkits 1.7.2	c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCC(=O)O

Name:

4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]phenyl}amino)butanoic acid

ZINC:

ZINC000095920783

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).