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- ChemComp-IVB: nalfurafine -

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Basic information

EntryDatabase: PDB chemical components / ID: IVB
NameName: nalfurafine
Synonyms: ~{N}-[(4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-bis(oxidanyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-~{N}-methyl-propanamide

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Chemical information

Composition
Formula: C28H32N2O5 / Number of atoms: 67 / Formula weight: 476.564 / Formal charge: 0
Others

7yit

Type: non-polymer / PDB classification: HETAIN / Three letter code: IVB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YIT
History
Create componentJul 19, 2022
Initial releaseApr 12, 2023
Modify synonymsApr 14, 2023
Modify nameSep 15, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN([CH]1CC[C]2(O)[CH]3Cc4ccc(O)c5O[CH]1[C]2(CCN3CC6CC6)c45)C(=O)C=Cc7cocc7
OpenEye OEToolkits 2.0.7CN(C1CCC2(C3Cc4ccc(c5c4C2(C1O5)CCN3CC6CC6)O)O)C(=O)C=Cc7ccoc7

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SMILES CANONICAL

CACTVS 3.385CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6CC6)c45)C(=O)/C=C/c7cocc7
OpenEye OEToolkits 2.0.7CN([C@@H]1CC[C@]2([C@H]3Cc4ccc(c5c4[C@]2([C@H]1O5)CCN3CC6CC6)O)O)C(=O)/C=C/c7ccoc7

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InChI

InChI 1.06InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1

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InChIKey

InChI 1.06XGZZHZMWIXFATA-UEZBDDGYSA-N

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PDB entries

Showing all 2 items

PDB-7yit:
Molecular mechanism of biased signaling at the kappa opioid receptor

PDB-9v6o:
Cryo-EM structure of human kappa opioid receptor - G protein signaling complex bound with nalfurafine.

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