Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

MW8 : Summary

Code

MW8

One-letter code

X

Molecule name

5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide

Formula

C27 H25 Br N4 O2

Formal charge

0

Molecular weight

517.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Brc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)CN(c2ccc(cc2)N3CCNCC3)C(=O)c4ccc(o4)c5ccc(cc5)Br
Canonical SMILES CACTVS 3.385 Brc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)CN(c2ccc(cc2)N3CCNCC3)C(=O)c4ccc(o4)c5ccc(cc5)Br

IUPAC InChI

InChI=1S/C27H25BrN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2

IUPAC InChI key

PCNCJMARSZPFSS-UHFFFAOYSA-N
MW8

wwPDB Information

Atom count

59 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-25

Last modified at

2021-05-07

Status

Released

Obsoleted

Not Assigned