BioLiP

PDB

BioLiP

PDB CCD ID:

ZYK

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O6

InChI:

InChI=1S/C14H18N2O6/c1-20-11-4-3-8(5-12(11)21-2)13(17)16-22-9-6-10(14(18)19)15-7-9/h3-5,9-10,15H,6-7H2,1-2H3,(H,16,17)(H,18,19)/t9-,10+/m1/s1

InChIKey:

WPKMWFSKVVSYBX-ZJUUUORDSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1ccc(cc1OC)C(=O)NO[C@H]2CN[C@@H](C2)C(O)=O
CACTVS 3.370	COc1ccc(cc1OC)C(=O)NO[CH]2CN[CH](C2)C(O)=O
OpenEye OEToolkits 1.7.0	COc1ccc(cc1OC)C(=O)NO[C@@H]2C[C@H](NC2)C(=O)O
OpenEye OEToolkits 1.7.0	COc1ccc(cc1OC)C(=O)NOC2CC(NC2)C(=O)O
ACDLabs 12.01	O=C(NOC1CC(C(=O)O)NC1)c2ccc(OC)c(OC)c2

Name:

(4R)-4-({[(3,4-dimethoxyphenyl)carbonyl]amino}oxy)-L-proline;
3,4-dimethoxybenzamidoxy proline

ZINC:

ZINC000066157149

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).