Chemical Components in the PDB

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JDK : Summary

Code

JDK

One-letter code

X

Molecule name

3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine

Formula

C24 H27 N5

Formal charge

0

Molecular weight

385.505 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)CN5CCCCC5
Canonical SMILES CACTVS 3.385 Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)CN5CCCCC5

IUPAC InChI

InChI=1S/C24H27N5/c25-24-15-22(26-27-24)21-9-8-20-10-13-29(23(20)14-21)17-19-6-4-18(5-7-19)16-28-11-2-1-3-12-28/h4-10,13-15H,1-3,11-12,16-17H2,(H3,25,26,27)

IUPAC InChI key

VDYQWEHGAZCAGH-UHFFFAOYSA-N
JDK

wwPDB Information

Atom count

56 (29 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

2019-09-13

Status

Released

Obsoleted

Not Assigned