Chemical Components in the PDB

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518 : Summary

Code

518

One-letter code

X

Molecule name

N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 11.02 N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide
OpenEye OEToolkits 1.6.1 N-[4-[5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxo-ethyl]carbamoyl]furan-2-yl]phenyl]-1-benzofuran-2-carboxamide

Formula

C29 H29 N3 O5

Formal charge

0

Molecular weight

499.558 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(c4oc(c3ccc(NC(=O)c1oc2ccccc2c1)cc3)cc4)NC(C(=O)NC)C5CCCCC5
SMILES CACTVS 3.352 CNC(=O)[CH](NC(=O)c1oc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C5CCCCC5
SMILES OpenEye OEToolkits 1.7.0 CNC(=O)C(C1CCCCC1)NC(=O)c2ccc(o2)c3ccc(cc3)NC(=O)c4cc5ccccc5o4
Canonical SMILES CACTVS 3.352 CNC(=O)[C@@H](NC(=O)c1oc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C5CCCCC5
Canonical SMILES OpenEye OEToolkits 1.7.0 CNC(=O)[C@H](C1CCCCC1)NC(=O)c2ccc(o2)c3ccc(cc3)NC(=O)c4cc5ccccc5o4

IUPAC InChI

InChI=1S/C29H29N3O5/c1-30-29(35)26(19-7-3-2-4-8-19)32-27(33)24-16-15-23(36-24)18-11-13-21(14-12-18)31-28(34)25-17-20-9-5-6-10-22(20)37-25/h5-6,9-17,19,26H,2-4,7-8H2,1H3,(H,30,35)(H,31,34)(H,32,33)/t26-/m0/s1

IUPAC InChI key

JFDVHGPZDKQUGQ-SANMLTNESA-N
518

wwPDB Information

Atom count

66 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned