Chemical Components in the PDB

pdbe.org/chem
spacer

9U8 : Summary

Code

9U8

One-letter code

X

Molecule name

ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate

Formula

C34 H42 N4 O7 S

Formal charge

0

Molecular weight

650.785 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)C1CCN(CC1)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccn4
SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)C1CCN(CC1)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)c4ccccn4
Canonical SMILES CACTVS 3.385 CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccn4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@@H](CCc3ccccc3)CCS(=O)(=O)c4ccccn4

IUPAC InChI

InChI=1S/C34H42N4O7S/c1-2-45-33(41)27-17-21-38(22-18-27)34(42)37-30(24-26-12-15-29(39)16-13-26)32(40)36-28(14-11-25-8-4-3-5-9-25)19-23-46(43,44)31-10-6-7-20-35-31/h3-10,12-13,15-16,20,27-28,30,39H,2,11,14,17-19,21-24H2,1H3,(H,36,40)(H,37,42)/t28-,30-/m0/s1

IUPAC InChI key

ADLUELBPENMFTG-JDXGNMNLSA-N
9U8

wwPDB Information

Atom count

88 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-13

Last modified at

2018-11-16

Status

Released

Obsoleted

Not Assigned