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Summary Geometry Related PDB entries

279

Summary

Name:	N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
Formula:	C19 H22 N6 O3
Formal charge:	0
Formula weight:	382.416 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
OpenEye OEToolkits	1.5.0	N-ethyl-4-[[5-(methoxycarbamoyl)-2-methyl-phenyl]amino]-5-methyl-pyrrolo[5,1-f][1,2,4]triazine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NOC)c1cc(c(cc1)C)Nc2ncnn3c2c(c(c3)C(=O)NCC)C
SMILES_CANONICAL	CACTVS	3.341	CCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NOC)c2c1C
SMILES	CACTVS	3.341	CCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NOC)c2c1C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)NOC
SMILES	OpenEye OEToolkits	1.5.0	CCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)NOC
InChI	InChI	1.03	InChI=1S/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23)
InChIKey	InChI	1.03	ZZTMFGIGOADCFX-UHFFFAOYSA-N

224931

건을2024-09-11부터공개중

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