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Summary Geometry Related PDB entries

3Z6

Summary

Name:	1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
Formula:	C25 H21 F4 N5 O
Formal charge:	0
Formula weight:	483.461 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
OpenEye OEToolkits	1.7.6	1-[5-(4-azanyl-2,7-dimethyl-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-fluoranyl-5-(trifluoromethyl)phenyl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(cc(F)c1)CC(=O)N3c2ccc(cc2CC3)c5c4c(nc(nc4n(c5)C)C)N
InChI	InChI	1.03	InChI=1S/C25H21F4N5O/c1-13-31-23(30)22-19(12-33(2)24(22)32-13)15-3-4-20-16(10-15)5-6-34(20)21(35)9-14-7-17(25(27,28)29)11-18(26)8-14/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H2,30,31,32)
InChIKey	InChI	1.03	MXBMIZHUPORZGB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cc(F)cc(c4)C(F)(F)F)c5c(N)nc(C)nc15
SMILES	CACTVS	3.385	Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cc(F)cc(c4)C(F)(F)F)c5c(N)nc(C)nc15
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1nc(c2c(cn(c2n1)C)c3ccc4c(c3)CCN4C(=O)Cc5cc(cc(c5)F)C(F)(F)F)N
SMILES	OpenEye OEToolkits	1.7.6	Cc1nc(c2c(cn(c2n1)C)c3ccc4c(c3)CCN4C(=O)Cc5cc(cc(c5)F)C(F)(F)F)N

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數據於2024-07-24公開中

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