Chemical Components in the PDB

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8ZD : Summary

Code

8ZD

One-letter code

X

Molecule name

N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide
OpenEye OEToolkits 2.0.6 ~{N}-[2-[[[1-[(2~{R})-pentan-2-yl]piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]propanamide

Formula

C28 H37 F3 N4 O2

Formal charge

0

Molecular weight

518.614 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cccc(c1)NC(=O)N(C2CCN(CC2)C(CCC)C)Cc3ccccc3NC(CC)=O
SMILES CACTVS 3.385 CCC[CH](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CCCC(C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F
Canonical SMILES CACTVS 3.385 CCC[C@@H](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC[C@@H](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F

IUPAC InChI

InChI=1S/C28H37F3N4O2/c1-4-9-20(3)34-16-14-24(15-17-34)35(19-21-10-6-7-13-25(21)33-26(36)5-2)27(37)32-23-12-8-11-22(18-23)28(29,30)31/h6-8,10-13,18,20,24H,4-5,9,14-17,19H2,1-3H3,(H,32,37)(H,33,36)/t20-/m1/s1

IUPAC InChI key

UHTIDTWXNLTVFU-HXUWFJFHSA-N
8ZD

wwPDB Information

Atom count

74 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-22

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned