Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

8P5 : Summary

Code

8P5

One-letter code

X

Molecule name

azanylidene-[4-[[(1~{S},2~{R},3~{R},4~{R},5~{S},6~{S},7~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-bicyclo[4.1.0]heptanyl]carbonylamino]butylimino]azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 azanylidene-[4-[[(1~{S},2~{R},3~{R},4~{R},5~{S},6~{S},7~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-bicyclo[4.1.0]heptanyl]carbonylamino]butylimino]azanium

Formula

C13 H23 N4 O5

Formal charge

1

Molecular weight

315.346 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2[CH]1[CH]2C(=O)NCCCCN=[N+]=N
SMILES OpenEye OEToolkits 2.0.6 C(CCN=[N+]=N)CNC(=O)C1C2C1C(C(C(C2CO)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2[C@@H]1[C@@H]2C(=O)NCCCCN=[N+]=N
Canonical SMILES OpenEye OEToolkits 2.0.6 C(CCN=[N+]=N)CNC(=O)[C@H]1[C@H]2[C@@H]1[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O

IUPAC InChI

InChI=1S/C13H22N4O5/c14-17-16-4-2-1-3-15-13(22)9-7-6(5-18)10(19)12(21)11(20)8(7)9/h6-12,14,18-21H,1-5H2/p+1/t6-,7+,8-,9-,10+,11-,12-/m0/s1

IUPAC InChI key

AGQBRQFVJQUDGP-MQOZHFKUSA-O
8P5

wwPDB Information

Atom count

45 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-16

Last modified at

2017-02-24

Status

Released

Obsoleted

Not Assigned