BioLiP

PDB

BioLiP

PDB CCD ID:

RE7

Number of entries in BioLiP:

Chemical formula:

C13 H16 F N3

InChI:

InChI=1S/C13H16FN3/c1-11(12-3-5-13(14)6-4-12)15-8-10-17-9-2-7-16-17/h2-7,9,11,15H,8,10H2,1H3/t11-/m1/s1

InChIKey:

GDFKNYCJQSHPRK-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(c1ccc(cc1)F)NCCn2cccn2
CACTVS 3.385	C[C@@H](NCCn1cccn1)c2ccc(F)cc2
OpenEye OEToolkits 2.0.6	C[C@H](c1ccc(cc1)F)NCCn2cccn2
CACTVS 3.385	C[CH](NCCn1cccn1)c2ccc(F)cc2
ACDLabs 12.01	c1cc(ccc1F)C(NCCn2cccn2)C

Name:

(1R)-1-(4-fluorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]ethan-1-amine

ZINC:

ZINC000042538761

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).