Chemical Components in the PDB

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N64 : Summary

Code

N64

One-letter code

X

Molecule name

N-(5-methyl-1,2-oxazol-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propyl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(5-methyl-1,2-oxazol-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propyl]urea
OpenEye OEToolkits 2.0.6 1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea

Formula

C18 H25 N5 O2

Formal charge

0

Molecular weight

343.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(CCCN2CCN(c1ccccc1)CC2)C(Nc3cc(C)on3)=O
SMILES CACTVS 3.385 Cc1onc(NC(=O)NCCCN2CCN(CC2)c3ccccc3)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(no1)NC(=O)NCCCN2CCN(CC2)c3ccccc3
Canonical SMILES CACTVS 3.385 Cc1onc(NC(=O)NCCCN2CCN(CC2)c3ccccc3)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(no1)NC(=O)NCCCN2CCN(CC2)c3ccccc3

IUPAC InChI

InChI=1S/C18H25N5O2/c1-15-14-17(21-25-15)20-18(24)19-8-5-9-22-10-12-23(13-11-22)16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13H2,1H3,(H2,19,20,21,24)

IUPAC InChI key

SQDJJFWPLCTNDD-UHFFFAOYSA-N
N64

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-03

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned