BioLiP

PDB

BioLiP

PDB CCD ID:

A1MCG

Number of entries in BioLiP:

Chemical formula:

C13 H14 N4 O2

InChI:

InChI=1S/C13H14N4O2/c14-11(12(18)19)8-9-2-4-10(5-3-9)17-13-15-6-1-7-16-13/h1-7,11H,8,14H2,(H,18,19)(H,15,16,17)/t11-/m0/s1

InChIKey:

BHGZPUUBJIWDGB-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnc(nc1)Nc2ccc(cc2)C[C@@H](C(=O)O)N
CACTVS 3.385	N[CH](Cc1ccc(Nc2ncccn2)cc1)C(O)=O
CACTVS 3.385	N[C@@H](Cc1ccc(Nc2ncccn2)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	c1cnc(nc1)Nc2ccc(cc2)CC(C(=O)O)N

Name:

(2~{S})-2-azanyl-3-[4-(pyrimidin-2-ylamino)phenyl]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).