BioLiP

PDB

BioLiP

PDB CCD ID:

A1AUX

Number of entries in BioLiP:

Chemical formula:

C20 H16 F2 N4 O3

InChI:

InChI=1S/C20H16F2N4O3/c21-13-6-2-1-5-11(13)17-9-16(20(28)29)24-18-12(10-23-26(17)18)19(27)25-15-8-4-3-7-14(15)22/h1-8,10,16-17,24H,9H2,(H,25,27)(H,28,29)/t16-,17+/m1/s1

InChIKey:

RVBNUMVALXTMOF-SJORKVTESA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C@H]1C[C@H](n2ncc(C(=O)Nc3ccccc3F)c2N1)c4ccccc4F
CACTVS 3.385	OC(=O)[CH]1C[CH](n2ncc(C(=O)Nc3ccccc3F)c2N1)c4ccccc4F
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C2CC(Nc3n2ncc3C(=O)Nc4ccccc4F)C(=O)O)F
ACDLabs 12.01	Fc1ccccc1NC(=O)c1cnn2C(CC(Nc12)C(=O)O)c1ccccc1F
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)[C@@H]2C[C@@H](Nc3n2ncc3C(=O)Nc4ccccc4F)C(=O)O)F

Name:

(5R,7S,8R)-7-(2-fluorophenyl)-3-[(2-fluorophenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-5-carboxylic 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).