BioLiP

PDB

BioLiP

PDB CCD ID:

L6K

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O4

InChI:

InChI=1S/C16H20N2O4/c1-18-15(16(19)20)7-11-2-4-13(5-3-11)21-9-12-6-14(8-17)22-10-12/h2-6,10,15,18H,7-9,17H2,1H3,(H,19,20)/t15-/m0/s1

InChIKey:

QGZKJFPEUIZHQR-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(Cc1ccc(cc1)OCc2cc(oc2)CN)C(=O)O
OpenEye OEToolkits 2.0.7	CN[C@@H](Cc1ccc(cc1)OCc2cc(oc2)CN)C(=O)O
CACTVS 3.385	CN[C@@H](Cc1ccc(OCc2coc(CN)c2)cc1)C(O)=O
CACTVS 3.385	CN[CH](Cc1ccc(OCc2coc(CN)c2)cc1)C(O)=O

Name:

(2~{S})-3-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]-2-(methylamino)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).