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

FU3

Summary

Name:	2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
Formula:	C21 H22 Cl2 F3 N5 O2
Formal charge:	0
Formula weight:	504.333 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
OpenEye OEToolkits	1.7.0	2-azanyl-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)CCCOc4cc(Cl)cc(Cl)c4c1nc(nc3c1CN(C(=O)NC2CCC2)C3)N
SMILES_CANONICAL	CACTVS	3.370	Nc1nc2CN(Cc2c(n1)c3c(Cl)cc(Cl)cc3OCCCC(F)(F)F)C(=O)NC4CCC4
SMILES	CACTVS	3.370	Nc1nc2CN(Cc2c(n1)c3c(Cl)cc(Cl)cc3OCCCC(F)(F)F)C(=O)NC4CCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1c(cc(c(c1OCCCC(F)(F)F)c2c3c(nc(n2)N)CN(C3)C(=O)NC4CCC4)Cl)Cl
SMILES	OpenEye OEToolkits	1.7.0	c1c(cc(c(c1OCCCC(F)(F)F)c2c3c(nc(n2)N)CN(C3)C(=O)NC4CCC4)Cl)Cl
InChI	InChI	1.03	InChI=1S/C21H22Cl2F3N5O2/c22-11-7-14(23)17(16(8-11)33-6-2-5-21(24,25)26)18-13-9-31(10-15(13)29-19(27)30-18)20(32)28-12-3-1-4-12/h7-8,12H,1-6,9-10H2,(H,28,32)(H2,27,29,30)
InChIKey	InChI	1.03	OQTGWGQVJCWDDT-UHFFFAOYSA-N

218853

건을2024-04-24부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon