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Summary Geometry Related PDB entries

A1AN0

Summary

Name:	7-{(1R)-1-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
Formula:	C19 H21 Br N4 O2 S
Formal charge:	0
Formula weight:	449.365 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-{(1R)-1-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
OpenEye OEToolkits	2.0.7	~{N}-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]-6-bromanyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)C(Nc1ncnc2[NH]c(Br)cc21)c1ccc2CCCS(=O)(=O)c2c1
InChI	InChI	1.06	InChI=1S/C19H21BrN4O2S/c1-11(2)17(24-19-14-9-16(20)23-18(14)21-10-22-19)13-6-5-12-4-3-7-27(25,26)15(12)8-13/h5-6,8-11,17H,3-4,7H2,1-2H3,(H2,21,22,23,24)/t17-/m1/s1
InChIKey	InChI	1.06	VAONVVNMXRCJSV-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](Nc1ncnc2[nH]c(Br)cc12)c3ccc4CCC[S](=O)(=O)c4c3
SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]c(Br)cc12)c3ccc4CCC[S](=O)(=O)c4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)Br
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)Br

221371

PDB entries from 2024-06-19

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