Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

3JD : Summary

Code

3JD

One-letter code

X

Molecule name

2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide
OpenEye OEToolkits 1.7.6 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide

Formula

C19 H20 N4 O

Formal charge

0

Molecular weight

320.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cccc2cn(nc12)c3ccc(cc3)C4CCCNC4)N
SMILES CACTVS 3.385 NC(=O)c1cccc2cn(nc12)c3ccc(cc3)[CH]4CCCNC4
SMILES OpenEye OEToolkits 1.7.6 c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)C4CCCNC4
Canonical SMILES CACTVS 3.385 NC(=O)c1cccc2cn(nc12)c3ccc(cc3)[C@@H]4CCCNC4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)[C@@H]4CCCNC4

IUPAC InChI

InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1

IUPAC InChI key

PCHKPVIQAHNQLW-CQSZACIVSA-N
3JD

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-26

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned