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Summary Geometry Related PDB entries

9VV

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]ethanamide
Formula:	C28 H29 F N10 O
Formal charge:	0
Formula weight:	540.595 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]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H29FN10O/c1-19(40)35-28(2,22-4-6-24(29)7-5-22)23-14-30-27(31-15-23)38-10-8-37(9-11-38)26-25-12-20(17-39(25)34-18-32-26)21-13-33-36(3)16-21/h4-7,12-18H,8-11H2,1-3H3,(H,35,40)/t28-/m0/s1
InChIKey	InChI	1.06	JWBYZGLZBJQWBU-NDEPHWFRSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C@@](C)(NC(C)=O)c6ccc(F)cc6)c3c2
SMILES	CACTVS	3.385	Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C](C)(NC(C)=O)c6ccc(F)cc6)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N[C@@](C)(c1ccc(cc1)F)c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NC(C)(c1ccc(cc1)F)c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C

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