Chemical Components in the PDB

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A1AMD : Summary

Code

A1AMD

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C22 H22 N8 O2

Formal charge

0

Molecular weight

430.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2n1)C(C)C
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCCOc5n4
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCCOc5n4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C

IUPAC InChI

InChI=1S/C22H22N8O2/c1-12(2)19(15-4-5-18-22(28-15)32-7-6-31-18)29-21-13-8-16(27-20(13)24-11-25-21)14-10-26-30(3)17(14)9-23/h4-5,8,10-12,19H,6-7H2,1-3H3,(H2,24,25,27,29)/t19-/m0/s1

IUPAC InChI key

TVKAXNHJIVHZSG-IBGZPJMESA-N
A1AMD

wwPDB Information

Atom count

54 (32 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