BioLiP

PDB

BioLiP

PDB CCD ID:

6A6

Number of entries in BioLiP:

Chemical formula:

C19 H19 F N4 O

InChI:

InChI=1S/C19H19FN4O/c20-14-7-4-12(5-8-14)17-3-1-2-10-24(17)19(25)13-6-9-16-15(11-13)18(21)23-22-16/h4-9,11,17H,1-3,10H2,(H3,21,22,23)/t17-/m0/s1

InChIKey:

VXYMGUGNDZARSZ-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1n[nH]c2ccc(cc12)C(=O)N3CCCC[C@H]3c4ccc(F)cc4
OpenEye OEToolkits 2.0.4	c1cc(ccc1C2CCCCN2C(=O)c3ccc4c(c3)c(n[nH]4)N)F
CACTVS 3.385	Nc1n[nH]c2ccc(cc12)C(=O)N3CCCC[CH]3c4ccc(F)cc4
OpenEye OEToolkits 2.0.4	c1cc(ccc1[C@@H]2CCCCN2C(=O)c3ccc4c(c3)c(n[nH]4)N)F
ACDLabs 12.01	c4(ccc(C3N(C(c1ccc2c(c1)c(nn2)N)=O)CCCC3)cc4)F

Name:

(3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone

ChEMBL:

CHEMBL3984494

ZINC:

ZINC000584904889

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).