Chemical Components in the PDB

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3ZG : Summary

Code

3ZG

One-letter code

X

Molecule name

1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea
OpenEye OEToolkits 1.7.6 1-isoquinolin-6-yl-3-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)urea

Formula

C16 H18 N4 O2

Formal charge

0

Molecular weight

298.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCCC1)CNC(=O)Nc3cc2ccncc2cc3
SMILES CACTVS 3.385 O=C(NCC(=O)N1CCCC1)Nc2ccc3cnccc3c2
SMILES OpenEye OEToolkits 1.7.6 c1cc2cnccc2cc1NC(=O)NCC(=O)N3CCCC3
Canonical SMILES CACTVS 3.385 O=C(NCC(=O)N1CCCC1)Nc2ccc3cnccc3c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2cnccc2cc1NC(=O)NCC(=O)N3CCCC3

IUPAC InChI

InChI=1S/C16H18N4O2/c21-15(20-7-1-2-8-20)11-18-16(22)19-14-4-3-13-10-17-6-5-12(13)9-14/h3-6,9-10H,1-2,7-8,11H2,(H2,18,19,22)

IUPAC InChI key

DMIDPTCQPIJYFE-UHFFFAOYSA-N
3ZG

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-17

Last modified at

2015-02-20

Status

Released

Obsoleted

Not Assigned