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Summary Geometry Related PDB entries

LID

Summary

Name:	8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM
Synonyms:	3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
Formula:	C19 H15 Cl F2 N6
Formal charge:	0
Formula weight:	400.812 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N~8~-(2-chlorophenyl)-N~2~-(2,6-difluorophenyl)-9-ethyl-9H-purine-2,8-diamine
OpenEye OEToolkits	1.5.0	N'-(2-chlorophenyl)-N-(2,6-difluorophenyl)-9-ethyl-purine-2,8-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1cccc(F)c1Nc2ncc3nc(n(c3n2)CC)Nc4ccccc4Cl
SMILES_CANONICAL	CACTVS	3.341	CCn1c(Nc2ccccc2Cl)nc3cnc(Nc4c(F)cccc4F)nc13
SMILES	CACTVS	3.341	CCn1c(Nc2ccccc2Cl)nc3cnc(Nc4c(F)cccc4F)nc13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCn1c2c(cnc(n2)Nc3c(cccc3F)F)nc1Nc4ccccc4Cl
SMILES	OpenEye OEToolkits	1.5.0	CCn1c2c(cnc(n2)Nc3c(cccc3F)F)nc1Nc4ccccc4Cl
InChI	InChI	1.03	InChI=1S/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)
InChIKey	InChI	1.03	ZWKOUFZHPNIQSH-UHFFFAOYSA-N

223790

건을2024-08-14부터공개중

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