Chemical Components in the PDB

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A1AMV : Summary

Code

A1AMV

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C18 H23 N7 O

Formal charge

0

Molecular weight

353.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1nccc(c1)C(Nc1ncnc2[NH]c(cc21)C(=O)NCC)C(C)C
SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccnc(N)c3)c2c1
SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccnc(c3)N)C(C)C
Canonical SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccnc(N)c3)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccnc(c3)N)C(C)C

IUPAC InChI

InChI=1S/C18H23N7O/c1-4-20-18(26)13-8-12-16(24-13)22-9-23-17(12)25-15(10(2)3)11-5-6-21-14(19)7-11/h5-10,15H,4H2,1-3H3,(H2,19,21)(H,20,26)(H2,22,23,24,25)/t15-/m0/s1

IUPAC InChI key

MUAFTXQYDRWOBC-HNNXBMFYSA-N
A1AMV

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-15

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned