Chemical Components in the PDB

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D82 : Summary

Code

D82

One-letter code

X

Molecule name

beta-Saxitoxinol

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
OpenEye OEToolkits 2.0.7 [(3~{a}~{S},4~{R},10~{S},10~{a}~{S})-2,6-bis(azanylidene)-10-oxidanyl-1,3,3~{a},4,5,8,9,10-octahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate

Formula

C10 H17 N7 O3

Formal charge

0

Molecular weight

283.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(=O)OCC1NC(=N)N2CCC(O)C32NC(=N)NC13
SMILES CACTVS 3.385 NC(=O)OC[CH]1NC(=N)N2CC[CH](O)[C]23NC(=N)N[CH]13
SMILES OpenEye OEToolkits 2.0.7 C1CN2C(=N)NC(C3C2(C1O)NC(=N)N3)COC(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)OC[C@@H]1NC(=N)N2CC[C@H](O)[C@@]23NC(=N)N[C@@H]13
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C\1/N[C@H]2[C@@H](N/C(=N/[H])/N3[C@]2(N1)[C@H](CC3)O)COC(=O)N

IUPAC InChI

InChI=1S/C10H17N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,18H,1-3H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t4-,5-,6-,10+/m0/s1

IUPAC InChI key

NILHUXIFTLLDPJ-AVGUDYQDSA-N
D82

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-29

Last modified at

2022-01-14

Status

Released

Obsoleted

Not Assigned