Chemical Components in the PDB

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7V1 : Summary

Code

7V1

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[2-({[4-(furan-2-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid
OpenEye OEToolkits 2.0.6 6-[2-[[[4-(furan-2-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)c2ccco2)=O)c(OCCCCCC(=O)O)ccc3
SMILES CACTVS 3.385 CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3occc3
SMILES OpenEye OEToolkits 2.0.6 CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccco3
Canonical SMILES CACTVS 3.385 CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3occc3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccco3

IUPAC InChI

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

IUPAC InChI key

XNLSXTBQKZPGIP-UHFFFAOYSA-N
7V1

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