Chemical Components in the PDB

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JDH : Summary

Code

JDH

One-letter code

X

Molecule name

5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

Formula

C25 H27 N7

Formal charge

0

Molecular weight

425.529 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2
SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N

IUPAC InChI

InChI=1S/C25H27N7/c1-30-10-12-31(13-11-30)16-18-2-4-19(5-3-18)17-32-9-8-20-6-7-21(14-23(20)32)24-22(15-26)25(27)29-28-24/h2-9,14H,10-13,16-17H2,1H3,(H3,27,28,29)

IUPAC InChI key

DTFOFBCTICVEIL-UHFFFAOYSA-N
JDH

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-19

Last modified at

2020-03-13

Status

Released

Obsoleted

Not Assigned