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Summary Geometry Related PDB entries

933

Summary

Name:	2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
Formula:	C16 H22 N4 O
Formal charge:	0
Formula weight:	286.372 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
OpenEye OEToolkits	1.7.6	2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c2c1nc(cnc1nc2)C3CC3)NC(C)C(C)(C)C
InChI	InChI	1.03	InChI=1S/C16H22N4O/c1-9(16(2,3)4)19-15(21)11-7-17-14-13(11)20-12(8-18-14)10-5-6-10/h7-10H,5-6H2,1-4H3,(H,17,18)(H,19,21)/t9-/m0/s1
InChIKey	InChI	1.03	YCFLEMHGWPQDSP-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)C
SMILES	CACTVS	3.370	C[CH](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H](C(C)(C)C)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3
SMILES	OpenEye OEToolkits	1.7.6	CC(C(C)(C)C)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3

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