Chemical Components in the PDB

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9M2 : Summary

Code

9M2

One-letter code

X

Molecule name

1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

Formula

C24 H28 F N5 O

Formal charge

0

Molecular weight

421.51 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c([nH]n4)CN(C)C)F
Canonical SMILES CACTVS 3.385 CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c([nH]n4)CN(C)C)F

IUPAC InChI

InChI=1S/C24H28FN5O/c1-15-19(16(2)30(5)28-15)10-11-31-24-13-18(25)7-8-20(24)17-6-9-22-21(12-17)23(27-26-22)14-29(3)4/h6-9,12-13H,10-11,14H2,1-5H3,(H,26,27)

IUPAC InChI key

CGEINWMYWNHNPM-UHFFFAOYSA-N
9M2

wwPDB Information

Atom count

59 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-06

Last modified at

2018-05-11

Status

Released

Obsoleted

Not Assigned