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Summary Geometry Related PDB entries

18H

Summary

Name:	5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Synonyms:	5-[(3S)-3-(3-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Formula:	C22 H22 N4 O
Formal charge:	0
Formula weight:	358.436 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(3S)-3-(3-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
OpenEye OEToolkits	1.7.6	5-[(3S)-3-(2-methoxy-4-phenyl-phenyl)but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(#CC(c2ccc(c1ccccc1)cc2OC)C)c3c(nc(nc3C)N)N
InChI	InChI	1.03	InChI=1S/C22H22N4O/c1-14(9-11-19-15(2)25-22(24)26-21(19)23)18-12-10-17(13-20(18)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
InChIKey	InChI	1.03	DATCFVVEPPDLRQ-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1cc(ccc1[C@@H](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3
SMILES	CACTVS	3.370	COc1cc(ccc1[CH](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2ccc(cc2OC)c3ccccc3
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(nc(n1)N)N)C#CC(C)c2ccc(cc2OC)c3ccccc3

219140

PDB entries from 2024-05-01

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