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Summary Geometry Related PDB entries

QLR

Summary

Name:	6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine
Formula:	C19 H24 N4 O3
Formal charge:	0
Formula weight:	356.419 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits	1.7.0	6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(#CC(c1cc(OC)c(OC)c(OC)c1)CC)c2c(nc(nc2C)N)N
SMILES_CANONICAL	CACTVS	3.370	CC[C@@H](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2
SMILES	CACTVS	3.370	CC[CH](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC[C@@H](C#Cc1c(nc(nc1N)N)C)c2cc(c(c(c2)OC)OC)OC
SMILES	OpenEye OEToolkits	1.7.0	CCC(C#Cc1c(nc(nc1N)N)C)c2cc(c(c(c2)OC)OC)OC
InChI	InChI	1.03	InChI=1S/C19H24N4O3/c1-6-12(7-8-14-11(2)22-19(21)23-18(14)20)13-9-15(24-3)17(26-5)16(10-13)25-4/h9-10,12H,6H2,1-5H3,(H4,20,21,22,23)/t12-/m0/s1
InChIKey	InChI	1.03	LMNOGGWYIMBHHK-LBPRGKRZSA-N

218853

PDB entries from 2024-04-24

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