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- ChemComp-OP5: (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~... -

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Basic information

EntryDatabase: PDB chemical components / ID: OP5
NameName: (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-23,25-dimethoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27- ...Name: (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-23,25-dimethoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-(2-oxidanylidenepropyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

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Chemical information

Composition
Formula: C44H69NO13 / Number of atoms: 127 / Formula weight: 820.018 / Formal charge: 0
Others

6yf2

Type: non-polymer / PDB classification: HETAIN / Three letter code: OP5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YF2
History
Create componentMar 25, 2020
Initial releaseMar 10, 2021
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / 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 3.385CO[CH]1C[CH](CC[CH]1O)C=C(C)[CH]2OC(=O)[CH]3CCCCN3C(=O)C(=O)[C]4(O)O[CH]([CH](C[CH](C)CC(=C[CH](CC(C)=O)C(=O)C[CH](O)[CH]2C)C)OC)[CH](C[CH]4C)OC
OpenEye OEToolkits 2.0.7CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC(=O)C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC(C)=O)C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H]4C)OC
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC(=O)C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC

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InChI

InChI 1.03InChI=1S/C44H69NO13/c1-24-16-25(2)18-37(55-8)40-38(56-9)20-27(4)44(53,58-40)41(50)42(51)45-15-11-10-12-32(45)43(52)57-39(26(3)19-30-13-14-33(47)36(22-30)54-7)29(6)34(48)23-35(49)31(17-24)21-28(5)46/h17,19,25,27,29-34,36-40,47-48,53H,10-16,18,20-23H2,1-9H3/b24-17+,26-19+/t25-,27+,29+,30-,31-,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1

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InChIKey

InChI 1.03DHEMNTLAGYUASY-BABZEESQSA-N

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PDB entries

Showing all 1 items

PDB-6yf2:
FKBP12 in complex with the BMP potentiator compound 6 at 1.03A resolution

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