Chemical Components in the PDB

pdbe.org/chem
spacer

N1V : Summary

Code

N1V

One-letter code

X

Molecule name

(8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate
OpenEye OEToolkits 2.0.7 [(1~{S},3~{a}~{R},6~{a}~{R})-5-hexyl-4-phenyl-3~{a}-(1-phenylethenyl)-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-yl] sulfamate

Formula

C28 H35 N O3 S

Formal charge

0

Molecular weight

465.647 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(cccc1)C=3C2(C(C(OS(N)(=O)=O)CC2)CC=3CCCCCC)\C(=C)c4ccccc4
SMILES CACTVS 3.385 CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O[S](N)(=O)=O)[CH]3C1)C(=C)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 CCCCCCC1=C(C2(CCC(C2C1)OS(=O)(=O)N)C(=C)c3ccccc3)c4ccccc4
Canonical SMILES CACTVS 3.385 CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](O[S](N)(=O)=O)[C@@H]3C1)C(=C)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)OS(=O)(=O)N)C(=C)c3ccccc3)c4ccccc4

IUPAC InChI

InChI=1S/C28H35NO3S/c1-3-4-5-8-17-24-20-25-26(32-33(29,30)31)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20H2,1H3,(H2,29,30,31)/t25-,26-,28-/m0/s1

IUPAC InChI key

TUITYPXKFZGOFR-NSVAZKTRSA-N
N1V

wwPDB Information

Atom count

68 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-30

Last modified at

2019-08-23

Status

Released

Obsoleted

Not Assigned