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Summary Geometry Related PDB entries

1B4

Summary

Name:	N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
Formula:	C19 H22 N4 O4
Formal charge:	0
Formula weight:	370.402 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
OpenEye OEToolkits	1.7.6	N-propan-2-yl-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c2c1nc(cnc1nc2)c3cc(OC)c(OC)c(OC)c3)NC(C)C
InChI	InChI	1.03	InChI=1S/C19H22N4O4/c1-10(2)22-19(24)12-8-20-18-16(12)23-13(9-21-18)11-6-14(25-3)17(27-5)15(7-11)26-4/h6-10H,1-5H3,(H,20,21)(H,22,24)
InChIKey	InChI	1.03	WWUBOSRORWJGRU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1cc(cc(OC)c1OC)c2cnc3[nH]cc(C(=O)NC(C)C)c3n2
SMILES	CACTVS	3.370	COc1cc(cc(OC)c1OC)c2cnc3[nH]cc(C(=O)NC(C)C)c3n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)NC(=O)c1c[nH]c2c1nc(cn2)c3cc(c(c(c3)OC)OC)OC
SMILES	OpenEye OEToolkits	1.7.6	CC(C)NC(=O)c1c[nH]c2c1nc(cn2)c3cc(c(c(c3)OC)OC)OC

222415

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