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Summary Geometry Related PDB entries

9EM

Summary

Name:	4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one
Formula:	C25 H25 F3 N8 O2
Formal charge:	0
Formula weight:	526.514 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one
OpenEye OEToolkits	2.0.6	1-[3-[4-azanyl-5-[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-ethanoyl-3,3-dimethyl-piperazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1(C)C(=O)N(CCN1C(=O)C)c2cccc(c2)c3cc(c4n3ncnc4N)c5ccnn5CC(F)(F)F
InChI	InChI	1.03	InChI=1S/C25H25F3N8O2/c1-15(37)34-10-9-33(23(38)24(34,2)3)17-6-4-5-16(11-17)20-12-18(21-22(29)30-14-32-36(20)21)19-7-8-31-35(19)13-25(26,27)28/h4-8,11-12,14H,9-10,13H2,1-3H3,(H2,29,30,32)
InChIKey	InChI	1.03	KSAKMNJFOKNIAA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCN(c2cccc(c2)c3cc(c4ccnn4CC(F)(F)F)c5n3ncnc5N)C(=O)C1(C)C
SMILES	CACTVS	3.385	CC(=O)N1CCN(c2cccc(c2)c3cc(c4ccnn4CC(F)(F)F)c5n3ncnc5N)C(=O)C1(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(=O)N1CCN(C(=O)C1(C)C)c2cccc(c2)c3cc(c4n3ncnc4N)c5ccnn5CC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)N1CCN(C(=O)C1(C)C)c2cccc(c2)c3cc(c4n3ncnc4N)c5ccnn5CC(F)(F)F

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PDB entries from 2024-07-03

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