Chemical Components in the PDB

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NLX : Summary

Code

NLX

One-letter code

X

Molecule name

(5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17-(2-PROPENYL)-MORPHINANIUM

Systematic names

ProgramVersionName
ACDLabs 12.01 (5alpha,17S)-3,14-dihydroxy-17-methyl-6-oxo-17-(prop-2-en-1-yl)-4,5-epoxymorphinan-17-ium
OpenEye OEToolkits 1.7.6 (3R,4R,4aS,7aR,12bS)-3-methyl-4a,9-bis(oxidanyl)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-ium-7-one

Formula

C20 H24 N O4

Formal charge

1

Molecular weight

342.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C5C3Oc1c2c(ccc1O)CC4C(O)(C23CC[N+]4(C)C/C=C)CC5
SMILES CACTVS 3.385 C[N+]1(CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[C]2(O)CCC4=O)c35)CC=C
SMILES OpenEye OEToolkits 1.7.6 C[N+]1(CCC23c4c5ccc(c4OC2C(=O)CCC3(C1C5)O)O)CC=C
Canonical SMILES CACTVS 3.385 C[N@+]1(CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35)CC=C
Canonical SMILES OpenEye OEToolkits 1.7.6 C[N@@+]1(CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O)CC=C

IUPAC InChI

InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21-/m1/s1

IUPAC InChI key

PCSQOABIHJXZMR-YNUHATHGSA-O
NLX

wwPDB Information

Atom count

49 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-10-24

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned