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Summary Geometry Related PDB entries

GW7

Summary

Name:	N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthieno[3,2-d]pyrimidin-4-amine
Formula:	C21 H17 Cl F N3 O S
Formal charge:	0
Formula weight:	413.896 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthieno[3,2-d]pyrimidin-4-amine
OpenEye OEToolkits	1.5.0	N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethyl-thieno[2,3-e]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1cccc(c1)COc2ccc(cc2Cl)Nc4ncnc3c4sc(c3)CC
SMILES_CANONICAL	CACTVS	3.341	CCc1sc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2c1
SMILES	CACTVS	3.341	CCc1sc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCc1cc2c(s1)c(ncn2)Nc3ccc(c(c3)Cl)OCc4cccc(c4)F
SMILES	OpenEye OEToolkits	1.5.0	CCc1cc2c(s1)c(ncn2)Nc3ccc(c(c3)Cl)OCc4cccc(c4)F
InChI	InChI	1.03	InChI=1S/C21H17ClFN3OS/c1-2-16-10-18-20(28-16)21(25-12-24-18)26-15-6-7-19(17(22)9-15)27-11-13-4-3-5-14(23)8-13/h3-10,12H,2,11H2,1H3,(H,24,25,26)
InChIKey	InChI	1.03	ABWPTSQSOHEFDW-UHFFFAOYSA-N

222415

數據於2024-07-10公開中

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