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

G8J

Summary

Name:	6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
Formula:	C22 H23 N5 O
Formal charge:	0
Formula weight:	373.451 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
OpenEye OEToolkits	2.0.6	6-ethyl-5-[(3~{S})-3-(2-methoxy-5-pyridin-4-yl-phenyl)but-1-ynyl]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(CC)c(C#CC(c1c(ccc(c1)c2ccncc2)OC)C)c(nc(n3)N)N
InChI	InChI	1.03	InChI=1S/C22H23N5O/c1-4-19-17(21(23)27-22(24)26-19)7-5-14(2)18-13-16(6-8-20(18)28-3)15-9-11-25-12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m0/s1
InChIKey	InChI	1.03	PPKWGSTVAQFAGZ-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2OC)c3ccncc3
SMILES	CACTVS	3.385	CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(ccc2OC)c3ccncc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2OC)c3ccncc3
SMILES	OpenEye OEToolkits	2.0.6	CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2OC)c3ccncc3

222624

PDB entries from 2024-07-17

PDB statistics

PDBj update info

Contact PDBj

numon