Chemical Components in the PDB

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A1N : Summary

Code

A1N

One-letter code

X

Molecule name

(2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine

Formula

C21 H25 N5 O2

Formal charge

0

Molecular weight

379.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CN(C[CH](C)O1)c2cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34
SMILES OpenEye OEToolkits 2.0.6 CC1CN(CC(O1)C)c2cc(ncn2)c3c4cc(ccc4[nH]n3)OC5(CC5)C
Canonical SMILES CACTVS 3.385 C[C@H]1CN(C[C@@H](C)O1)c2cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1CN(C[C@@H](O1)C)c2cc(ncn2)c3c4cc(ccc4[nH]n3)OC5(CC5)C

IUPAC InChI

InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+

IUPAC InChI key

ATUUNJCZCOMUKD-OKILXGFUSA-N
A1N

wwPDB Information

Atom count

53 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-09

Last modified at

2017-10-20

Status

Released

Obsoleted

Not Assigned