Chemical Components in the PDB

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A1ANQ : Summary

Code

A1ANQ

One-letter code

X

Molecule name

(4M)-1-methyl-4-(4-{[(1S)-2-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-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-{[(1S)-2-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-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}-1,4-benzoxazin-6-yl)propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-3-carbonitrile

Formula

C23 H22 N8 O2

Formal charge

0

Molecular weight

442.473 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2OCC(=O)Nc2c1)C(C)C
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5c4
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)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)Nc5c4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)NC(=O)CO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C

IUPAC InChI

InChI=1S/C23H22N8O2/c1-12(2)21(13-4-5-19-17(6-13)28-20(32)10-33-19)30-23-14-7-16(29-22(14)25-11-26-23)15-9-27-31(3)18(15)8-24/h4-7,9,11-12,21H,10H2,1-3H3,(H,28,32)(H2,25,26,29,30)/t21-/m0/s1

IUPAC InChI key

HIBYLZIZKUOGJT-NRFANRHFSA-N
A1ANQ

wwPDB Information

Atom count

55 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-16

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned