Chemical Components in the PDB

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HWE : Summary

Code

HWE

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C28 H45 N3 O4

Formal charge

0

Molecular weight

487.675 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)[CH]1NC(=O)C[CH](O)[CH](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)C1C(=O)NCCCCCCCCCCCC(=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)CCCCCCCCCCCNC1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)[C@H]1C(=O)NCCCCCCCCCCCC(=O)N[C@H]([C@H](CC(=O)N1)O)Cc2ccccc2

IUPAC InChI

InChI=1S/C28H45N3O4/c1-21(2)27-28(35)29-18-14-9-7-5-3-4-6-8-13-17-25(33)30-23(24(32)20-26(34)31-27)19-22-15-11-10-12-16-22/h10-12,15-16,21,23-24,27,32H,3-9,13-14,17-20H2,1-2H3,(H,29,35)(H,30,33)(H,31,34)/t23-,24-,27-/m0/s1

IUPAC InChI key

FTRRUFDJLIEMLS-DPZBCOQUSA-N
HWE

wwPDB Information

Atom count

80 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-30

Last modified at

2020-01-24

Status

Released

Obsoleted

Not Assigned