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Summary Geometry Related PDB entries

HWN

Summary

Name:	3-[[6-tert-butyl-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
Formula:	C20 H30 N6 S
Formal charge:	0
Formula weight:	386.557 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[[6-~{tert}-butyl-2-[methyl-[(3~{S})-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H30N6S/c1-20(2,3)16-12-15-17(27-16)18(25(5)10-7-9-21)23-19(22-15)26(6)14-8-11-24(4)13-14/h12,14H,7-8,10-11,13H2,1-6H3/t14-/m0/s1
InChIKey	InChI	1.06	IIIBKWKCKFKYOT-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CC[C@@H](C1)N(C)c2nc3cc(sc3c(n2)N(C)CCC#N)C(C)(C)C
SMILES	CACTVS	3.385	CN1CC[CH](C1)N(C)c2nc3cc(sc3c(n2)N(C)CCC#N)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)[C@H]3CCN(C3)C)N(C)CCC#N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc2c(s1)c(nc(n2)N(C)C3CCN(C3)C)N(C)CCC#N

218500

PDB entries from 2024-04-17

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