Chemical Components in the PDB

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A1AN4 : Summary

Code

A1AN4

One-letter code

X

Molecule name

4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits 2.0.7 4-[[(1~{S})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]amino]-~{N}-ethyl-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxamide

Formula

C21 H25 N5 O3

Formal charge

0

Molecular weight

395.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2c1)C(C)C
SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4OCCOc4c3)c2c1
SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)OCCO4)C(C)C
Canonical SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4OCCOc4c3)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)OCCO4)C(C)C

IUPAC InChI

InChI=1S/C21H25N5O3/c1-4-22-21(27)15-10-14-19(25-15)23-11-24-20(14)26-18(12(2)3)13-5-6-16-17(9-13)29-8-7-28-16/h5-6,9-12,18H,4,7-8H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t18-/m0/s1

IUPAC InChI key

VWSLKHOHFKBICN-SFHVURJKSA-N
A1AN4

wwPDB Information

Atom count

54 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-18

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned