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- ChemComp-XPK: [(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},17~{R})-3-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: XPK
NameName: [(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},17~{R})-3-methanoyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-methylidyne-azanium

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Chemical information

Composition
Formula: C23H35NO2 / Number of atoms: 61 / Formula weight: 357.53 / Formal charge: 0
Others

8fda

Type: non-polymer / PDB classification: HETAIN / Three letter code: XPK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FDA
History
Create componentDec 5, 2022
Initial releaseAug 23, 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

ACDLabs 12.01[C-]#[N+]C(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC=O
CACTVS 3.385C[CH]([N+]#[C-])[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC=O
OpenEye OEToolkits 2.0.7CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC=O)C)C)[N+]#[C-]

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SMILES CANONICAL

CACTVS 3.385C[C@@H]([N+]#[C-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC=O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC=O)C)C)[N+]#[C-]

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InChI

InChI 1.06InChI=1S/C23H35NO2/c1-15(24-4)19-7-8-20-18-6-5-16-13-17(26-14-25)9-11-22(16,2)21(18)10-12-23(19,20)3/h14-21H,5-13H2,1-3H3/t15-,16+,17+,18+,19+,20-,21+,22+,23-/m1/s1

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InChIKey

InChI 1.06YWSGHBLCVWYPMV-GNHYYDODSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(20R)-20-isocyano-5alpha,8alpha-pregnan-3alpha-yl formate
OpenEye OEToolkits 2.0.7[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{R},17~{R})-17-[(1~{R})-1-isocyanoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] methanoate

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PDB entries

Showing all 1 items

PDB-8fda:
Human Cytochrome P450 17A1 in complex with steroidal isonitrile inhibitor

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