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Summary Geometry Related PDB entries

WXV

Summary

Name:	N,1-DIMETHYL-8-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
Formula:	C18 H23 N7 O3 S
Formal charge:	0
Formula weight:	417.485 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N,1-dimethyl-8-{[1-(methylsulfonyl)piperidin-4-yl]amino}-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
OpenEye OEToolkits	1.6.1	N,1-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)amino]pyrazolo[4,5-h]quinazoline-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N4CCC(Nc3nc2c1n(nc(C(=O)NC)c1ccc2cn3)C)CC4)C
SMILES_CANONICAL	CACTVS	3.352	CNC(=O)c1nn(C)c2c1ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23
SMILES	CACTVS	3.352	CNC(=O)c1nn(C)c2c1ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	CNC(=O)c1c2ccc3cnc(nc3c2n(n1)C)NC4CCN(CC4)S(=O)(=O)C
SMILES	OpenEye OEToolkits	1.6.1	CNC(=O)c1c2ccc3cnc(nc3c2n(n1)C)NC4CCN(CC4)S(=O)(=O)C
InChI	InChI	1.03	InChI=1S/C18H23N7O3S/c1-19-17(26)15-13-5-4-11-10-20-18(22-14(11)16(13)24(2)23-15)21-12-6-8-25(9-7-12)29(3,27)28/h4-5,10,12H,6-9H2,1-3H3,(H,19,26)(H,20,21,22)
InChIKey	InChI	1.03	MIDIIMBLQHSLFO-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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