English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

14K

Summary

Name:	4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
Formula:	C22 H28 F N9 O3 S
Formal charge:	0
Formula weight:	517.58 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
OpenEye OEToolkits	1.7.6	4-[2-[(5-fluoranyl-6-methoxy-pyridin-3-yl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-3-yl]-6-methyl-1,3,5-triazin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N4CCN(C(c2cc(c1nc(nc(n1)N)C)c(nc2)Nc3cc(F)c(OC)nc3)C)CC4)C
InChI	InChI	1.03	InChI=1S/C22H28FN9O3S/c1-13(31-5-7-32(8-6-31)36(4,33)34)15-9-17(20-27-14(2)28-22(24)30-20)19(25-11-15)29-16-10-18(23)21(35-3)26-12-16/h9-13H,5-8H2,1-4H3,(H,25,29)(H2,24,27,28,30)/t13-/m1/s1
InChIKey	InChI	1.03	KUGIFHQBIIHRIZ-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ncc(Nc2ncc(cc2c3nc(C)nc(N)n3)[C@@H](C)N4CCN(CC4)[S](C)(=O)=O)cc1F
SMILES	CACTVS	3.370	COc1ncc(Nc2ncc(cc2c3nc(C)nc(N)n3)[CH](C)N4CCN(CC4)[S](C)(=O)=O)cc1F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1nc(nc(n1)N)c2cc(cnc2Nc3cc(c(nc3)OC)F)[C@@H](C)N4CCN(CC4)S(=O)(=O)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1nc(nc(n1)N)c2cc(cnc2Nc3cc(c(nc3)OC)F)C(C)N4CCN(CC4)S(=O)(=O)C

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon