BioLiP

PDB

BioLiP

PDB CCD ID:

TNS

Number of entries in BioLiP:

Chemical formula:

C20 H22 N2 O4

InChI:

InChI=1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+

InChIKey:

QLLZAVDYYAQESE-AATRIKPKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(CCCCC(=O)O)c1ccc(cc1)C=Cc2ccc(cc2)[N+](=O)[O-]
CACTVS 3.341	CN(CCCCC(O)=O)c1ccc(\C=C\c2ccc(cc2)[N+]([O-])=O)cc1
OpenEye OEToolkits 1.5.0	CN(CCCCC(=O)O)c1ccc(cc1)\C=C\c2ccc(cc2)[N+](=O)[O-]
CACTVS 3.341	CN(CCCCC(O)=O)c1ccc(C=Cc2ccc(cc2)[N+]([O-])=O)cc1
ACDLabs 10.04	[O-][N+](=O)c1ccc(cc1)\C=C\c2ccc(N(C)CCCCC(=O)O)cc2

Name:

N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID;
5-[{4-[(E)-2-(4-NITROPHENYL)VINYL]PHENYL}(METHYL)AMINO]PENTANOIC ACID

DrugBank:

DB08635

ZINC:

ZINC000058650441

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).