BioLiP

PDB

BioLiP

PDB CCD ID:

BUU

Number of entries in BioLiP:

Chemical formula:

C16 H16 N2 O6

InChI:

InChI=1S/C16H16N2O6/c17-12(16(20)21)7-10-5-6-14(19)15(8-10)24-9-11-3-1-2-4-13(11)18(22)23/h1-6,8,12,19H,7,9,17H2,(H,20,21)/t12-/m0/s1

InChIKey:

NKOMHGJPHGNQSO-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1ccc(c(c1)COc2cc(ccc2O)C[C@@H](C(=O)O)N)[N+](=O)[O-]
CACTVS 3.385	N[CH](Cc1ccc(O)c(OCc2ccccc2[N+]([O-])=O)c1)C(O)=O
OpenEye OEToolkits 2.0.5	c1ccc(c(c1)COc2cc(ccc2O)CC(C(=O)O)N)[N+](=O)[O-]
CACTVS 3.385	N[C@@H](Cc1ccc(O)c(OCc2ccccc2[N+]([O-])=O)c1)C(O)=O

Name:

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

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).