Chemical Components in the PDB

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EPW : Summary

Code

EPW

One-letter code

X

Molecule name

Cystargolide B- bound form

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid

Formula

C17 H30 N2 O7

Formal charge

0

Molecular weight

374.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)[CH](NC(=O)[CH](NC(=O)[CH](O)[CH](C(C)C)C(O)=O)C(C)C)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)C(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)O)O)C(=O)O
Canonical SMILES CACTVS 3.385 CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](C(C)C)C(O)=O)C(C)C)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)[C@@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)O)C(=O)O

IUPAC InChI

InChI=1S/C17H30N2O7/c1-7(2)10(16(23)24)13(20)15(22)18-11(8(3)4)14(21)19-12(9(5)6)17(25)26/h7-13,20H,1-6H3,(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t10-,11-,12-,13+/m0/s1

IUPAC InChI key

AEDSWBBILSEDHQ-ZDEQEGDKSA-N
EPW

wwPDB Information

Atom count

56 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-06

Last modified at

2018-09-07

Status

Released

Obsoleted

Not Assigned