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Summary Geometry Related PDB entries

A1AZC

Summary

Name:	4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-(2-fluorobenzene-1-sulfonyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
Formula:	C19 H22 F N5 O3 S
Formal charge:	0
Formula weight:	419.473 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-(2-fluorobenzene-1-sulfonyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
OpenEye OEToolkits	2.0.7	4-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]-7-(2-fluorophenyl)sulfonyl-2-methyl-5~{H}-pyrrolo[3,2-d]pyrimidin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1CN(CC(C)O1)c1nc(C)nc2c1[NH]c(N)c2S(=O)(=O)c1ccccc1F
InChI	InChI	1.06	InChI=1S/C19H22FN5O3S/c1-10-8-25(9-11(2)28-10)19-16-15(22-12(3)23-19)17(18(21)24-16)29(26,27)14-7-5-4-6-13(14)20/h4-7,10-11,24H,8-9,21H2,1-3H3/t10-,11+
InChIKey	InChI	1.06	FFKYPPBXLPNOOV-PHIMTYICSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(C[C@H](C)O1)c2nc(C)nc3c2[nH]c(N)c3[S](=O)(=O)c4ccccc4F
SMILES	CACTVS	3.385	C[CH]1CN(C[CH](C)O1)c2nc(C)nc3c2[nH]c(N)c3[S](=O)(=O)c4ccccc4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nc2c(c(n1)N3C[C@H](O[C@H](C3)C)C)[nH]c(c2S(=O)(=O)c4ccccc4F)N
SMILES	OpenEye OEToolkits	2.0.7	Cc1nc2c(c(n1)N3CC(OC(C3)C)C)[nH]c(c2S(=O)(=O)c4ccccc4F)N

250059

PDB entries from 2026-03-04

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