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Summary Geometry Related PDB entries

0WH

Summary

Name:	1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
Formula:	C24 H20 F3 N5 O
Formal charge:	0
Formula weight:	451.444 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cccc(c1)CC(=O)N3c2ccc(cc2CC3)c5c4c(ncnc4n(c5)C)N
InChI	InChI	1.03	InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30)
InChIKey	InChI	1.03	SIXVRXARNAVBTC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cccc(c4)C(F)(F)F)c5c(N)ncnc15
SMILES	CACTVS	3.370	Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cccc(c4)C(F)(F)F)c5c(N)ncnc15
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cn1cc(c2c1ncnc2N)c3ccc4c(c3)CCN4C(=O)Cc5cccc(c5)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	Cn1cc(c2c1ncnc2N)c3ccc4c(c3)CCN4C(=O)Cc5cccc(c5)C(F)(F)F

227344

PDB entries from 2024-11-13

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