English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

VSF

Summary

Name:	5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C23 H22 N4 O2
Formal charge:	0
Formula weight:	386.446 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits	1.7.6	7-(oxan-4-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1ccccc1)c5ccc(c2cn(c3ncnc(N)c23)C4CCOCC4)cc5
InChI	InChI	1.03	InChI=1S/C23H22N4O2/c24-22-21-20(14-27(23(21)26-15-25-22)17-10-12-28-13-11-17)16-6-8-19(9-7-16)29-18-4-2-1-3-5-18/h1-9,14-15,17H,10-13H2,(H2,24,25,26)
InChIKey	InChI	1.03	BCWVVERKADMJGG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Nc1ncnc2n(cc(c3ccc(Oc4ccccc4)cc3)c12)C5CCOCC5
SMILES	CACTVS	3.370	Nc1ncnc2n(cc(c3ccc(Oc4ccccc4)cc3)c12)C5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCOCC5
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCOCC5

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon