Chemical Components in the PDB

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XHM : Summary

Code

XHM

One-letter code

X

Molecule name

6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile
OpenEye OEToolkits 2.0.7 6-(2-fluoranyl-6-methyl-phenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile

Formula

C26 H24 F N5

Formal charge

0

Molecular weight

425.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc2c(cc1C#N)cnn2c4ccc(N3CCN(C)CC3)cc4)c5c(cccc5C)F
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2)n3ncc4cc(C#N)c(cc34)c5c(C)cccc5F
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1c2cc3c(cc2C#N)cnn3c4ccc(cc4)N5CCN(CC5)C)F
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2)n3ncc4cc(C#N)c(cc34)c5c(C)cccc5F
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1c2cc3c(cc2C#N)cnn3c4ccc(cc4)N5CCN(CC5)C)F

IUPAC InChI

InChI=1S/C26H24FN5/c1-18-4-3-5-24(27)26(18)23-15-25-20(14-19(23)16-28)17-29-32(25)22-8-6-21(7-9-22)31-12-10-30(2)11-13-31/h3-9,14-15,17H,10-13H2,1-2H3

IUPAC InChI key

YCDUCYZVJNKJTL-UHFFFAOYSA-N
XHM

wwPDB Information

Atom count

56 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-17

Last modified at

2021-03-12

Status

Released

Obsoleted

Not Assigned