BioLiP

PDB

BioLiP

PDB CCD ID:

AA6

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O5

InChI:

InChI=1S/C11H16N2O5/c1-12-8(11(17)18)2-6-3-9(15)10(16)4-7(6)13-5-14/h3-4,8,12-16H,2,5H2,1H3,(H,17,18)/t8-/m0/s1

InChIKey:

HMZMIBPZIFJSLM-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CN[C@@H](Cc1cc(c(cc1NCO)O)O)C(=O)O
CACTVS 3.370	CN[CH](Cc1cc(O)c(O)cc1NCO)C(O)=O
ACDLabs 12.01	O=C(O)C(NC)Cc1c(cc(O)c(O)c1)NCO
OpenEye OEToolkits 1.7.0	CNC(Cc1cc(c(cc1NCO)O)O)C(=O)O
CACTVS 3.370	CN[C@@H](Cc1cc(O)c(O)cc1NCO)C(O)=O

Name:

3-[4,5-DIHYDROXY-2-2-(2-HYDROXYETHYLAMINO)-PHENYL]-2-METHYLAMINO-PROPIONIC ACID

ZINC:

ZINC000006452437

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).