English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1AML

Summary

Name:	6-{(1S)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-2,3-dihydro-4H-1,4lambda~6~-benzoxathiine-4,4-dione
Formula:	C18 H20 N4 O3 S
Formal charge:	0
Formula weight:	372.441 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{(1S)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-2,3-dihydro-4H-1,4lambda~6~-benzoxathiine-4,4-dione
OpenEye OEToolkits	2.0.7	~{N}-[(1~{S})-1-[4,4-bis(oxidanylidene)-2,3-dihydro-1,4$l^{6}-benzoxathiin-6-yl]-2-methyl-propyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)C(Nc1ncnc2[NH]ccc21)c1ccc2OCCS(=O)(=O)c2c1
InChI	InChI	1.06	InChI=1S/C18H20N4O3S/c1-11(2)16(22-18-13-5-6-19-17(13)20-10-21-18)12-3-4-14-15(9-12)26(23,24)8-7-25-14/h3-6,9-11,16H,7-8H2,1-2H3,(H2,19,20,21,22)/t16-/m0/s1
InChIKey	InChI	1.06	CZXKHZZOXXFNSF-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4OCC[S](=O)(=O)c4c3
SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)c3ccc4OCC[S](=O)(=O)c4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCO2)Nc3c4cc[nH]c4ncn3
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(c1ccc2c(c1)S(=O)(=O)CCO2)Nc3c4cc[nH]c4ncn3

221371

PDB entries from 2024-06-19

PDB statistics

PDBj update info

Contact PDBj

numon