WAW

N-{[(3S)-2-(3-fluoropyrazin-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-4-carboxamide

Created:	2023-09-29
Last modified:	2024-10-09

Find Related PDB Entry
1 entries where WAW is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	53
Aromatic Bond Count	22

2D diagram of WAW

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-{[(3S)-2-(3-fluoropyrazin-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-4-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-[[(3~{S})-2-(3-fluoranylpyrazin-2-yl)-3,4-dihydro-1~{H}-isoquinolin-3-yl]methyl]-1~{H}-indazole-4-carboxamide
Formula	C₂₂ H₁₉ F N₆ O
Molecular Weight	402.424
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1nccnc1N1Cc2ccccc2CC1CNC(=O)c1cccc2[NH]ncc12
SMILES	CACTVS	3.385	Fc1nccnc1N2Cc3ccccc3C[CH]2CNC(=O)c4cccc5[nH]ncc45
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CC(N(C2)c3c(nccn3)F)CNC(=O)c4cccc5c4cn[nH]5
Canonical SMILES	CACTVS	3.385	Fc1nccnc1N2Cc3ccccc3C[C@H]2CNC(=O)c4cccc5[nH]ncc45
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C[C@H](N(C2)c3c(nccn3)F)CNC(=O)c4cccc5c4cn[nH]5
InChI	InChI	1.06	InChI=1S/C22H19FN6O/c23-20-21(25-9-8-24-20)29-13-15-5-2-1-4-14(15)10-16(29)11-26-22(30)17-6-3-7-19-18(17)12-27-28-19/h1-9,12,16H,10-11,13H2,(H,26,30)(H,27,28)/t16-/m0/s1
InChIKey	InChI	1.06	GTHUQRDNWWDGLW-INIZCTEOSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.