BioLiP

PDB

BioLiP

PDB CCD ID:

3DJ

Number of entries in BioLiP:

Chemical formula:

C10 H12 N2 O4

InChI:

InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1

InChIKey:

VCKPUUFAIGNJHC-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](CC(=O)c1cccc(O)c1N)C(O)=O
CACTVS 3.385	N[C@@H](CC(=O)c1cccc(O)c1N)C(O)=O
OpenEye OEToolkits 1.9.2	c1cc(c(c(c1)O)N)C(=O)CC(C(=O)O)N
OpenEye OEToolkits 1.9.2	c1cc(c(c(c1)O)N)C(=O)C[C@@H](C(=O)O)N
ACDLabs 12.01	O=C(O)C(N)CC(=O)c1cccc(O)c1N

Name:

(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid

ChEMBL:

CHEMBL4071755

ZINC:

ZINC000003869266

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).