Chemical Components in the PDB

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7U4 : Summary

Code

7U4

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C28 H30 N2 O4

Formal charge

0

Molecular weight

458.549 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n4cccc(c1ccc(cc1)C(N(Cc2ccccc2OCCCCCC(O)=O)C3CC3)=O)c4
SMILES CACTVS 3.385 OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4)OCCCCCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4cccnc4)OCCCCCC(=O)O

IUPAC InChI

InChI=1S/C28H30N2O4/c31-27(32)10-2-1-5-18-34-26-9-4-3-7-24(26)20-30(25-15-16-25)28(33)22-13-11-21(12-14-22)23-8-6-17-29-19-23/h3-4,6-9,11-14,17,19,25H,1-2,5,10,15-16,18,20H2,(H,31,32)

IUPAC InChI key

LNCQVUMJUZJEIR-UHFFFAOYSA-N
7U4

wwPDB Information

Atom count

64 (34 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