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Summary Geometry Related PDB entries

T77

Summary

Name:	6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C26 H29 N5 O S2
Formal charge:	0
Formula weight:	491.671 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits	1.7.6	6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n4c(NCC1SCCS1)c5c(c2ccccc2)c(c3ccc(OCCN(C)C)cc3)nc5nc4
InChI	InChI	1.03	InChI=1S/C26H29N5OS2/c1-31(2)12-13-32-20-10-8-19(9-11-20)24-22(18-6-4-3-5-7-18)23-25(28-17-29-26(23)30-24)27-16-21-33-14-15-34-21/h3-11,17,21H,12-16H2,1-2H3,(H2,27,28,29,30)
InChIKey	InChI	1.03	RHDMCDPPAAUUMD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CN(C)CCOc1ccc(cc1)c2[nH]c3ncnc(NCC4SCCS4)c3c2c5ccccc5
SMILES	CACTVS	3.370	CN(C)CCOc1ccc(cc1)c2[nH]c3ncnc(NCC4SCCS4)c3c2c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN(C)CCOc1ccc(cc1)c2c(c3c([nH]2)ncnc3NCC4SCCS4)c5ccccc5
SMILES	OpenEye OEToolkits	1.7.6	CN(C)CCOc1ccc(cc1)c2c(c3c([nH]2)ncnc3NCC4SCCS4)c5ccccc5

222926

건을2024-07-24부터공개중

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