Chemical Components in the PDB

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ZMN : Summary

Code

ZMN

One-letter code

X

Molecule name

4-(5-bromofuran-2-carbonyl)-N-[3-(3-methylphenoxy)propyl]piperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(5-bromofuran-2-carbonyl)-N-[3-(3-methylphenoxy)propyl]piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7 4-(5-bromanylfuran-2-yl)carbonyl-~{N}-[3-(3-methylphenoxy)propyl]piperazine-1-carboxamide

Formula

C20 H24 Br N3 O4

Formal charge

0

Molecular weight

450.326 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCN(CC1)C(=O)NCCCOc1cc(C)ccc1)c1ccc(Br)o1
SMILES CACTVS 3.385 Cc1cccc(OCCCNC(=O)N2CCN(CC2)C(=O)c3oc(Br)cc3)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)OCCCNC(=O)N2CCN(CC2)C(=O)c3ccc(o3)Br
Canonical SMILES CACTVS 3.385 Cc1cccc(OCCCNC(=O)N2CCN(CC2)C(=O)c3oc(Br)cc3)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)OCCCNC(=O)N2CCN(CC2)C(=O)c3ccc(o3)Br

IUPAC InChI

InChI=1S/C20H24BrN3O4/c1-15-4-2-5-16(14-15)27-13-3-8-22-20(26)24-11-9-23(10-12-24)19(25)17-6-7-18(21)28-17/h2,4-7,14H,3,8-13H2,1H3,(H,22,26)

IUPAC InChI key

SCRILDURHLVTAB-UHFFFAOYSA-N
ZMN

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-16

Last modified at

2023-03-24

Status

Released

Obsoleted

Not Assigned