BioLiP

PDB

BioLiP

PDB CCD ID:

J2F

Number of entries in BioLiP:

Chemical formula:

C16 H16 N2 O5

InChI:

InChI=1S/C16H16N2O5/c17-14(16(19)20)9-11-5-7-13(8-6-11)23-10-12-3-1-2-4-15(12)18(21)22/h1-8,14H,9-10,17H2,(H,19,20)/t14-/m0/s1

InChIKey:

NLFOHNAFILVHGM-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)COc2ccc(cc2)CC(C(=O)O)N)[N+](=O)[O-]
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)COc2ccc(cc2)C[C@@H](C(=O)O)N)[N+](=O)[O-]
CACTVS 3.385	N[CH](Cc1ccc(OCc2ccccc2[N+]([O-])=O)cc1)C(O)=O
CACTVS 3.385	N[C@@H](Cc1ccc(OCc2ccccc2[N+]([O-])=O)cc1)C(O)=O

Name:

(2~{S})-2-azanyl-3-[4-[(2-nitrophenyl)methoxy]phenyl]propanoic acid

ZINC:

ZINC000050888574

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).