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Summary Geometry Related PDB entries

A1AIP

Summary

Name:	7-[(1S)-1-{[(6P)-6-(1,3-dimethyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
Formula:	C24 H28 N6 O2 S
Formal charge:	0
Formula weight:	464.583 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[(1S)-1-{[(6P)-6-(1,3-dimethyl-1H-pyrazol-4-yl)-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-(1,3-dimethylpyrazol-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(c(C)n1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
InChI	InChI	1.06	InChI=1S/C24H28N6O2S/c1-14(2)22(17-8-7-16-6-5-9-33(31,32)21(16)10-17)28-24-18-11-20(27-23(18)25-13-26-24)19-12-30(4)29-15(19)3/h7-8,10-14,22H,5-6,9H2,1-4H3,(H2,25,26,27,28)/t22-/m0/s1
InChIKey	InChI	1.06	VILWAZRPFRUPAE-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cn(C)nc3C)c4ccc5CCC[S](=O)(=O)c5c4
SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cn(C)nc3C)c4ccc5CCC[S](=O)(=O)c5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cn(n1)C)c2cc3c([nH]2)ncnc3N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cn(n1)C)c2cc3c([nH]2)ncnc3NC(c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C

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