BioLiP

PDB

BioLiP

PDB CCD ID:

5DX

Number of entries in BioLiP:

Chemical formula:

C13 H12 Br N3 O4

InChI:

InChI=1S/C13H12BrN3O4/c14-7-1-3-8(4-2-7)17-9(5-10(15)12(18)19)6-11(16-17)13(20)21/h1-4,6,10H,5,15H2,(H,18,19)(H,20,21)/t10-/m1/s1

InChIKey:

KFJXVGGNUUTBNX-SNVBAGLBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(O)(C(N)Cc2cc(C(=O)O)nn2c1ccc(Br)cc1)=O
CACTVS 3.385	N[C@H](Cc1cc(nn1c2ccc(Br)cc2)C(O)=O)C(O)=O
CACTVS 3.385	N[CH](Cc1cc(nn1c2ccc(Br)cc2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2	c1cc(ccc1n2c(cc(n2)C(=O)O)C[C@H](C(=O)O)N)Br
OpenEye OEToolkits 1.9.2	c1cc(ccc1n2c(cc(n2)C(=O)O)CC(C(=O)O)N)Br

Name:

5-[(2R)-2-amino-2-carboxyethyl]-1-(4-bromophenyl)-1H-pyrazole-3-carboxylic acid

ZINC:

ZINC000584904801

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).