BioLiP

PDB

BioLiP

PDB CCD ID:

5E0

Number of entries in BioLiP:

Chemical formula:

C13 H13 N3 O4

InChI:

InChI=1S/C13H13N3O4/c14-10(12(17)18)6-9-7-11(13(19)20)15-16(9)8-4-2-1-3-5-8/h1-5,7,10H,6,14H2,(H,17,18)(H,19,20)/t10-/m1/s1

InChIKey:

MAXWODHGWOEWBN-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)n2c(cc(n2)C(=O)O)C[C@H](C(=O)O)N
ACDLabs 12.01	c1c(cccc1)n2c(CC(N)C(O)=O)cc(C(=O)O)n2
CACTVS 3.385	N[CH](Cc1cc(nn1c2ccccc2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2	c1ccc(cc1)n2c(cc(n2)C(=O)O)CC(C(=O)O)N
CACTVS 3.385	N[C@H](Cc1cc(nn1c2ccccc2)C(O)=O)C(O)=O

Name:

5-[(2R)-2-amino-2-carboxyethyl]-1-phenyl-1H-pyrazole-3-carboxylic acid

ZINC:

ZINC000584904808

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).