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Summary Geometry Related PDB entries

27D

Summary

Name:	1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone
Formula:	C23 H19 F N6 O
Formal charge:	0
Formula weight:	414.435 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)-4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone
OpenEye OEToolkits	1.7.6	1-[5-(4-azanyl-7-methyl-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoranyl-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1c(ccc2c1ccn2C(=O)Cc3nc(ccc3)C)c5c4c(ncnc4n(c5)C)N
InChI	InChI	1.03	InChI=1S/C23H19FN6O/c1-13-4-3-5-14(28-13)10-19(31)30-9-8-16-18(30)7-6-15(21(16)24)17-11-29(2)23-20(17)22(25)26-12-27-23/h3-9,11-12H,10H2,1-2H3,(H2,25,26,27)
InChIKey	InChI	1.03	YGEJQNSKXJFIJF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(c2ccc3n(ccc3c2F)C(=O)Cc4cccc(C)n4)c5c(N)ncnc15
SMILES	CACTVS	3.385	Cn1cc(c2ccc3n(ccc3c2F)C(=O)Cc4cccc(C)n4)c5c(N)ncnc15
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cccc(n1)CC(=O)n2ccc3c2ccc(c3F)c4cn(c5c4c(ncn5)N)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(n1)CC(=O)n2ccc3c2ccc(c3F)c4cn(c5c4c(ncn5)N)C

222926

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