Chemical Components in the PDB

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Code

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One-letter code

X

Molecule name

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

Systematic names

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

Formula

C29 H33 N O5

Formal charge

0

Molecular weight

475.576 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4c(CN(C1CCCC1)C(c2ccc(cc2)c3occc3)=O)c(OCCCCCC(=O)O)ccc4
SMILES CACTVS 3.385 OC(=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3ccc(cc3)c4occc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)CN(C2CCCC2)C(=O)c3ccc(cc3)c4ccco4)OCCCCCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3ccc(cc3)c4occc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)CN(C2CCCC2)C(=O)c3ccc(cc3)c4ccco4)OCCCCCC(=O)O

IUPAC InChI

InChI=1S/C29H33NO5/c31-28(32)14-2-1-7-19-34-27-12-6-3-9-24(27)21-30(25-10-4-5-11-25)29(33)23-17-15-22(16-18-23)26-13-8-20-35-26/h3,6,8-9,12-13,15-18,20,25H,1-2,4-5,7,10-11,14,19,21H2,(H,31,32)

IUPAC InChI key

ACPRTHSTODRCJL-UHFFFAOYSA-N
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wwPDB Information

Atom count

68 (35 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