Chemical Components in the PDB

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VRP : Summary

Code

VRP

One-letter code

X

Molecule name

Myriocin

Synonyms

(2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
OpenEye OEToolkits 2.0.7 (~{E},2~{S},3~{R},4~{R})-2-azanyl-2-(hydroxymethyl)-3,4-bis(oxidanyl)-14-oxidanylidene-icos-6-enoic acid

Formula

C21 H39 N O6

Formal charge

0

Molecular weight

401.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CCCC\C=C\CC(C(O)C(CO)(N)C(O)=O)O)CC(CCCCCC)=O
SMILES CACTVS 3.385 CCCCCCC(=O)CCCCCCC=CC[CH](O)[CH](O)[C](N)(CO)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O
Canonical SMILES CACTVS 3.385 CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@@](CO)(C(=O)O)N)O)O

IUPAC InChI

InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1

IUPAC InChI key

ZZIKIHCNFWXKDY-GNTQXERDSA-N
VRP

wwPDB Information

Atom count

67 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-11

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned