BioLiP

PDB

BioLiP

PDB CCD ID:

NTQ

Number of entries in BioLiP:

Chemical formula:

C17 H20 F2 N4 O2

InChI:

InChI=1S/C17H20F2N4O2/c1-8-14-11(6-13(24)21-15(14)23-22-8)9-2-4-10(5-3-9)20-16(25)12-7-17(12,18)19/h6,9-10,12H,2-5,7H2,1H3,(H,20,25)(H2,21,22,23,24)/t9-,10-,12-/m0/s1

InChIKey:

OWAGRTBSGRSEOG-NHCYSSNCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c2c(n[nH]1)NC(=O)C=C2C3CCC(CC3)NC(=O)[C@@H]4CC4(F)F
CACTVS 3.385	Cc1[nH]nc2NC(=O)C=C([C@@H]3CC[C@H](CC3)NC(=O)[C@@H]4CC4(F)F)c12
CACTVS 3.385	Cc1[nH]nc2NC(=O)C=C([CH]3CC[CH](CC3)NC(=O)[CH]4CC4(F)F)c12
OpenEye OEToolkits 2.0.7	Cc1c2c(n[nH]1)NC(=O)C=C2C3CCC(CC3)NC(=O)C4CC4(F)F

Name:

(1~{S})-2,2-bis(fluoranyl)-~{N}-[4-(3-methyl-6-oxidanylidene-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]cyclopropane-1-carboxamide

ChEMBL:

CHEMBL4639973

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).