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Summary Geometry Related PDB entries

GGY

Summary

Name:	4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{[(1R,2Z)-4,4,4-TRIFLUORO-1-METHYLBUT-2-EN-1-YL]OXY}BENZAMIDE
Formula:	C24 H25 F3 N4 O2 S
Formal charge:	0
Formula weight:	490.541 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(2-amino-5-{4-[(dimethylamino)methyl]thiophen-2-yl}pyridin-3-yl)-2-{[(2R,3Z)-5,5,5-trifluoropent-3-en-2-yl]oxy}benzamide
OpenEye OEToolkits	1.9.2	4-[2-azanyl-5-[4-[(dimethylamino)methyl]thiophen-2-yl]pyridin-3-yl]-2-[(Z,2R)-5,5,5-tris(fluoranyl)pent-3-en-2-yl]oxy-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)/C=C\C(Oc1c(C(=O)N)ccc(c1)c3cc(c2scc(c2)CN(C)C)cnc3N)C
InChI	InChI	1.03	InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
InChIKey	InChI	1.03	LLEOOSLUHRQCHZ-LMVHVUTASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Oc1cc(ccc1C(N)=O)c2cc(cnc2N)c3scc(CN(C)C)c3)\C=C/C(F)(F)F
SMILES	CACTVS	3.385	C[CH](Oc1cc(ccc1C(N)=O)c2cc(cnc2N)c3scc(CN(C)C)c3)C=CC(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@H](/C=C\C(F)(F)F)Oc1cc(ccc1C(=O)N)c2cc(cnc2N)c3cc(cs3)CN(C)C
SMILES	OpenEye OEToolkits	1.9.2	CC(C=CC(F)(F)F)Oc1cc(ccc1C(=O)N)c2cc(cnc2N)c3cc(cs3)CN(C)C

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PDB entries from 2024-08-07

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