BioLiP

PDB

BioLiP

PDB CCD ID:

ZYJ

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O5

InChI:

InChI=1S/C14H18N2O5/c1-19-12-4-3-9(5-13(12)20-2)7-16-21-10-6-11(14(17)18)15-8-10/h3-5,7,10-11,15H,6,8H2,1-2H3,(H,17,18)/b16-7+/t10-,11+/m1/s1

InChIKey:

JZPOVOVBIVKIMT-HJILZNIMSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C2NCC(O\N=C\c1ccc(OC)c(OC)c1)C2
OpenEye OEToolkits 1.7.0	COc1ccc(cc1OC)/C=N/O[C@@H]2C[C@H](NC2)C(=O)O
OpenEye OEToolkits 1.7.0	COc1ccc(cc1OC)C=NOC2CC(NC2)C(=O)O
CACTVS 3.370	COc1ccc(/C=N/O[C@H]2CN[C@@H](C2)C(O)=O)cc1OC
CACTVS 3.370	COc1ccc(C=NO[CH]2CN[CH](C2)C(O)=O)cc1OC

Name:

(4R)-4-({[(1E)-(3,4-dimethoxyphenyl)methylidene]amino}oxy)-L-proline

ZINC:

ZINC000066157148

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).