Chemical Components in the PDB

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WE0 : Summary

Code

WE0

One-letter code

X

Molecule name

(3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid

Formula

C28 H35 N3 O7

Formal charge

0

Molecular weight

525.593 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)[CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC(O)(CC4)[CH]3C(=O)N[CH](CO)CC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)C(C(=O)N1C2CCC(C1C(=O)NC(CC(=O)O)CO)(CC2)O)NC(=O)c3ccc4ccccc4c3
Canonical SMILES CACTVS 3.385 CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC(O)(CC4)[C@H]3C(=O)N[C@H](CO)CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)[C@@H](C(=O)N1[C@@H](C2(CCC1CC2)O)C(=O)N[C@@H](CC(=O)O)CO)NC(=O)c3ccc4ccccc4c3

IUPAC InChI

InChI=1S/C28H35N3O7/c1-16(2)23(30-25(35)19-8-7-17-5-3-4-6-18(17)13-19)27(37)31-21-9-11-28(38,12-10-21)24(31)26(36)29-20(15-32)14-22(33)34/h3-8,13,16,20-21,23-24,32,38H,9-12,14-15H2,1-2H3,(H,29,36)(H,30,35)(H,33,34)/t20-,21-,23-,24+,28-/m0/s1

IUPAC InChI key

UFOBHSQYOCPSRI-ACWQFCSSSA-N
WE0

wwPDB Information

Atom count

73 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-12

Last modified at

2017-12-15

Status

Released

Obsoleted

Not Assigned