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Summary Geometry Related PDB entries

06U

Summary

Name:	6-ethyl-5-{(3R)-3-[3-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-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
OpenEye OEToolkits	1.7.2	6-ethyl-5-[(3R)-3-(3-methoxy-5-pyridin-4-yl-phenyl)but-1-ynyl]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c(c(C#CC(c2cc(c1ccncc1)cc(OC)c2)C)c(nc3N)N)CC
SMILES_CANONICAL	CACTVS	3.370	CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)c3ccncc3
SMILES	CACTVS	3.370	CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3ccncc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)c3ccncc3
SMILES	OpenEye OEToolkits	1.7.2	CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccncc3
InChI	InChI	1.03	InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m0/s1
InChIKey	InChI	1.03	KEPLBUUTAQCZOE-AWEZNQCLSA-N

227111

건을2024-11-06부터공개중

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