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Summary Geometry Related PDB entries

5QE

Summary

Name:	~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]ethanamide
Formula:	C27 H34 N4 O3 S
Formal charge:	0
Formula weight:	494.649 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H34N4O3S/c1-17-14-31(15-18(2)34-17)25-24-16-33-27(4,5)12-22(24)23(13-28)26(30-25)35-11-10-20-6-8-21(9-7-20)29-19(3)32/h6-9,17-18H,10-12,14-16H2,1-5H3,(H,29,32)/t17-,18+
InChIKey	InChI	1.03	CURFTJWFXMRQDQ-HDICACEKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(C[C@H](C)O1)c2nc(SCCc3ccc(NC(C)=O)cc3)c(C#N)c4CC(C)(C)OCc24
SMILES	CACTVS	3.385	C[CH]1CN(C[CH](C)O1)c2nc(SCCc3ccc(NC(C)=O)cc3)c(C#N)c4CC(C)(C)OCc24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	C[C@@H]1CN(C[C@@H](O1)C)c2c3c(c(c(n2)SCCc4ccc(cc4)NC(=O)C)C#N)CC(OC3)(C)C
SMILES	OpenEye OEToolkits	2.0.4	CC1CN(CC(O1)C)c2c3c(c(c(n2)SCCc4ccc(cc4)NC(=O)C)C#N)CC(OC3)(C)C

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