BioLiP

PDB

BioLiP

PDB CCD ID:

5DY

Number of entries in BioLiP:

Chemical formula:

C16 H18 F N3 O4

InChI:

InChI=1S/C16H18FN3O4/c17-7-1-2-10-3-5-11(6-4-10)20-12(8-13(18)15(21)22)9-14(19-20)16(23)24/h3-6,9,13H,1-2,7-8,18H2,(H,21,22)(H,23,24)/t13-/m1/s1

InChIKey:

XSHSSHMFDKPBFY-CYBMUJFWSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NC(C(O)=O)Cc1cc(C(=O)O)nn1c2ccc(cc2)CCCF
CACTVS 3.385	N[CH](Cc1cc(nn1c2ccc(CCCF)cc2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2	c1cc(ccc1CCCF)n2c(cc(n2)C(=O)O)C[C@H](C(=O)O)N
OpenEye OEToolkits 1.9.2	c1cc(ccc1CCCF)n2c(cc(n2)C(=O)O)CC(C(=O)O)N
CACTVS 3.385	N[C@H](Cc1cc(nn1c2ccc(CCCF)cc2)C(O)=O)C(O)=O

Name:

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

ZINC:

ZINC000584905029

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).