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Summary Geometry Related PDB entries

WPB

Summary

Name:	(2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
Formula:	C22 H20 F N5 O2
Formal charge:	0
Formula weight:	405.425 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
OpenEye OEToolkits	2.0.7	(2~{R})-~{N}-[4-(4-azanyl-7-methyl-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methyl-phenyl]-2-(3-fluorophenyl)-2-oxidanyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3ncnc(N)c32)c(C)c1
InChI	InChI	1.06	InChI=1S/C22H20FN5O2/c1-12-8-15(27-22(30)19(29)13-4-3-5-14(23)9-13)6-7-16(12)17-10-28(2)21-18(17)20(24)25-11-26-21/h3-11,19,29H,1-2H3,(H,27,30)(H2,24,25,26)/t19-/m1/s1
InChIKey	InChI	1.06	HLLGQFADOTVZQN-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(c2ccc(NC(=O)[C@H](O)c3cccc(F)c3)cc2C)c4c(N)ncnc14
SMILES	CACTVS	3.385	Cn1cc(c2ccc(NC(=O)[CH](O)c3cccc(F)c3)cc2C)c4c(N)ncnc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1c2cn(c3c2c(ncn3)N)C)NC(=O)[C@@H](c4cccc(c4)F)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1c2cn(c3c2c(ncn3)N)C)NC(=O)C(c4cccc(c4)F)O

222415

数据于2024-07-10公开中

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