Chemical Components in the PDB

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A1AL6 : Summary

Code

A1AL6

One-letter code

X

Molecule name

(4M)-1-methyl-4-(4-{[(1R)-2-methyl-1-(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (4M)-1-methyl-4-(4-{[(1R)-2-methyl-1-(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile
OpenEye OEToolkits 2.0.7 2-methyl-4-[4-[[(1~{S})-2-methyl-1-(3-oxidanylidene-4~{H}-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-3-carbonitrile

Formula

C22 H21 N9 O2

Formal charge

0

Molecular weight

443.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2OCC(=O)Nc2n1)C(C)C
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5n4
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(n1)NC(=O)CO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5n4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(n1)NC(=O)CO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C

IUPAC InChI

InChI=1S/C22H21N9O2/c1-11(2)19(14-4-5-17-22(27-14)29-18(32)9-33-17)30-21-12-6-15(28-20(12)24-10-25-21)13-8-26-31(3)16(13)7-23/h4-6,8,10-11,19H,9H2,1-3H3,(H,27,29,32)(H2,24,25,28,30)/t19-/m0/s1

IUPAC InChI key

PDMCJXOQSPIIAD-IBGZPJMESA-N
A1AL6

wwPDB Information

Atom count

54 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-11

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned