BioLiP

PDB

BioLiP

PDB CCD ID:

A1CYY

Number of entries in BioLiP:

Chemical formula:

C18 H17 F2 N3

InChI:

InChI=1S/C18H17F2N3/c1-23-17-8-12(6-7-13(17)11-22-23)10-21-16-5-3-2-4-14(16)15-9-18(15,19)20/h2-8,11,15,21H,9-10H2,1H3/t15-/m1/s1

InChIKey:

XFVSAPGKSJEWES-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1c2cc(ccc2cn1)CNc3ccccc3C4CC4(F)F
CACTVS 3.385	Cn1ncc2ccc(CNc3ccccc3[C@H]4CC4(F)F)cc12
ACDLabs 14.52	FC1(F)CC1c1ccccc1NCc1ccc2cnn(C)c2c1
CACTVS 3.385	Cn1ncc2ccc(CNc3ccccc3[CH]4CC4(F)F)cc12
OpenEye OEToolkits 3.1.0.0	Cn1c2cc(ccc2cn1)CNc3ccccc3[C@H]4CC4(F)F

Name:

2-[(1R)-2,2-difluorocyclopropyl]-N-[(1-methyl-1H-indazol-6-yl)methyl]aniline

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).