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Summary Geometry Related PDB entries

WQ6

Summary

Name:	(2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone
Formula:	C20 H27 N5 O3 S
Formal charge:	0
Formula weight:	417.525 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone
OpenEye OEToolkits	2.0.7	[(2~{S})-2-methylpyrrolidin-1-yl]-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-7-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(C)(=O)N1CCC(Nc2nc3cc(ccc3cn2)C(=O)N2CCCC2C)CC1
InChI	InChI	1.06	InChI=1S/C20H27N5O3S/c1-14-4-3-9-25(14)19(26)15-5-6-16-13-21-20(23-18(16)12-15)22-17-7-10-24(11-8-17)29(2,27)28/h5-6,12-14,17H,3-4,7-11H2,1-2H3,(H,21,22,23)/t14-/m0/s1
InChIKey	InChI	1.06	YDWWYYKRPBLWJY-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCCN1C(=O)c2ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc3c2
SMILES	CACTVS	3.385	C[CH]1CCCN1C(=O)c2ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1CCCN1C(=O)c2ccc3cnc(nc3c2)NC4CCN(CC4)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1CCCN1C(=O)c2ccc3cnc(nc3c2)NC4CCN(CC4)S(=O)(=O)C

227344

數據於2024-11-13公開中

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