Chemical Components in the PDB

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CVV : Summary

Code

CVV

One-letter code

X

Molecule name

N-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide
OpenEye OEToolkits 2.0.6 ~{N}-[(4~{R},4~{a}~{R},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-9-oxidanyl-2,4,4~{a},7,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-iodanyl-benzamide

Formula

C27 H27 I N2 O3

Formal charge

0

Molecular weight

554.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C4C=CC1C2Cc6ccc(c5c6C1(CCN2CC3CC3)C4O5)O)C(c7cc(ccc7)I)=O
SMILES CACTVS 3.385 Oc1ccc2C[CH]3[CH]4C=C[CH](NC(=O)c5cccc(I)c5)[CH]6Oc1c2[C]46CCN3CC7CC7
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)I)C(=O)NC2C=CC3C4Cc5ccc(c6c5C3(C2O6)CCN4CC7CC7)O
Canonical SMILES CACTVS 3.385 Oc1ccc2C[C@@H]3[C@@H]4C=C[C@@H](NC(=O)c5cccc(I)c5)[C@@H]6Oc1c2[C@]46CCN3CC7CC7
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)I)C(=O)N[C@@H]2C=C[C@H]3[C@H]4Cc5ccc(c6c5[C@]3([C@H]2O6)CCN4CC7CC7)O

IUPAC InChI

InChI=1S/C27H27IN2O3/c28-18-3-1-2-17(12-18)26(32)29-20-8-7-19-21-13-16-6-9-22(31)24-23(16)27(19,25(20)33-24)10-11-30(21)14-15-4-5-15/h1-3,6-9,12,15,19-21,25,31H,4-5,10-11,13-14H2,(H,29,32)/t19-,20+,21+,25-,27-/m0/s1

IUPAC InChI key

WTIFKSFIQUZRRN-JXGKSYOJSA-N
CVV

wwPDB Information

Atom count

60 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-04

Last modified at

2018-01-12

Status

Released

Obsoleted

Not Assigned