Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

31Z : Summary

Code

31Z

One-letter code

X

Molecule name

2-(3-chlorophenoxy)-3-fluoro-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-chlorophenoxy)-3-fluoro-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid
OpenEye OEToolkits 1.7.6 2-(3-chloranylphenoxy)-3-fluoranyl-4-[[(3S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]methyl]benzoic acid

Formula

C24 H23 Cl F N3 O5

Formal charge

0

Molecular weight

487.908 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2ccc(c(F)c2Oc1cccc(Cl)c1)CN4CCCC(N3C=C(C(=O)NC3=O)C)C4
SMILES CACTVS 3.385 CC1=CN([CH]2CCCN(C2)Cc3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3F)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.7.6 CC1=CN(C(=O)NC1=O)C2CCCN(C2)Cc3ccc(c(c3F)Oc4cccc(c4)Cl)C(=O)O
Canonical SMILES CACTVS 3.385 CC1=CN([C@H]2CCCN(C2)Cc3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3F)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CN(C(=O)NC1=O)[C@H]2CCCN(C2)Cc3ccc(c(c3F)Oc4cccc(c4)Cl)C(=O)O

IUPAC InChI

InChI=1S/C24H23ClFN3O5/c1-14-11-29(24(33)27-22(14)30)17-5-3-9-28(13-17)12-15-7-8-19(23(31)32)21(20(15)26)34-18-6-2-4-16(25)10-18/h2,4,6-8,10-11,17H,3,5,9,12-13H2,1H3,(H,31,32)(H,27,30,33)/t17-/m0/s1

IUPAC InChI key

CFELMOUQZGRYTG-KRWDZBQOSA-N
31Z

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-23

Last modified at

2014-06-06

Status

Released

Obsoleted

Not Assigned