Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

S43 : Summary

Code

S43

One-letter code

X

Molecule name

(4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione

Formula

C28 H45 N3 O5

Formal charge

0

Molecular weight

503.674 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)[CH]1NC(=O)C[CH](O)[CH](Cc2ccccc2)NC(=O)OCCCCCCCCCCCNC1=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)C1C(=O)NCCCCCCCCCCCOC(=O)NC(C(CC(=O)N1)O)Cc2ccccc2
Canonical SMILES CACTVS 3.385 CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCCCCCCCCCCCNC1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)[C@H]1C(=O)NCCCCCCCCCCCOC(=O)N[C@H]([C@H](CC(=O)N1)O)Cc2ccccc2

IUPAC InChI

InChI=1S/C28H45N3O5/c1-21(2)26-27(34)29-17-13-8-6-4-3-5-7-9-14-18-36-28(35)30-23(24(32)20-25(33)31-26)19-22-15-11-10-12-16-22/h10-12,15-16,21,23-24,26,32H,3-9,13-14,17-20H2,1-2H3,(H,29,34)(H,30,35)(H,31,33)/t23-,24-,26-/m0/s1

IUPAC InChI key

ISMDILRWKSYCOD-GNKBHMEESA-N
S43

wwPDB Information

Atom count

81 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-21

Last modified at

2020-01-24

Status

Released

Obsoleted

Not Assigned