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Summary Geometry Related PDB entries

9WU

Summary

Name:	~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]prop-2-enamide
Formula:	C29 H29 F N10 O
Formal charge:	0
Formula weight:	552.605 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H29FN10O/c1-4-26(41)36-29(2,22-5-7-24(30)8-6-22)23-15-31-28(32-16-23)39-11-9-38(10-12-39)27-25-13-20(18-40(25)35-19-33-27)21-14-34-37(3)17-21/h4-8,13-19H,1,9-12H2,2-3H3,(H,36,41)/t29-/m0/s1
InChIKey	InChI	1.06	PVJDYQRJYQAVQX-LJAQVGFWSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C@@](C)(NC(=O)C=C)c6ccc(F)cc6)c3c2
SMILES	CACTVS	3.385	Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C](C)(NC(=O)C=C)c6ccc(F)cc6)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)NC(=O)C=C
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)NC(=O)C=C

224931

數據於2024-09-11公開中

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