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Summary Geometry Related PDB entries

IEH

Summary

Name:	6-cyclopropyl-N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
Formula:	C18 H19 N9 O2
Formal charge:	0
Formula weight:	393.403 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-cyclopropyl-N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
OpenEye OEToolkits	2.0.7	6-cyclopropyl-~{N}-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cnn(C)c1C(=O)NC)c1nc(cnc1Nc1cncnc1)C1CC1
InChI	InChI	1.03	InChI=1S/C18H19N9O2/c1-19-18(29)15-13(8-23-27(15)2)26-17(28)14-16(24-11-5-20-9-21-6-11)22-7-12(25-14)10-3-4-10/h5-10H,3-4H2,1-2H3,(H,19,29)(H,22,24)(H,26,28)
InChIKey	InChI	1.03	WCFFGYGVMUTILN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc3)C4CC4
SMILES	CACTVS	3.385	CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc3)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3CC3)Nc4cncnc4
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3CC3)Nc4cncnc4

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건을2024-07-10부터공개중

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