Chemical Components in the PDB

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7V4 : Summary

Code

7V4

One-letter code

X

Molecule name

6-[2-({[4-(furan-3-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[2-({[4-(furan-3-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid
OpenEye OEToolkits 2.0.6 6-[2-[[[4-(furan-3-yl)phenyl]carbonyl-propan-2-yl-amino]methyl]phenoxy]hexanoic acid

Formula

C27 H31 N O5

Formal charge

0

Molecular weight

449.539 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c(CN(C(C)C)C(c1ccc(cc1)c2ccoc2)=O)c(ccc3)OCCCCCC(O)=O
SMILES CACTVS 3.385 CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cocc3
SMILES OpenEye OEToolkits 2.0.6 CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccoc3
Canonical SMILES CACTVS 3.385 CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cocc3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccoc3

IUPAC InChI

InChI=1S/C27H31NO5/c1-20(2)28(27(31)22-13-11-21(12-14-22)24-15-17-32-19-24)18-23-8-5-6-9-25(23)33-16-7-3-4-10-26(29)30/h5-6,8-9,11-15,17,19-20H,3-4,7,10,16,18H2,1-2H3,(H,29,30)

IUPAC InChI key

DGPIPSKFOSWTSM-UHFFFAOYSA-N
7V4

wwPDB Information

Atom count

64 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-06

Last modified at

2017-03-17

Status

Released

Obsoleted

Not Assigned