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- ChemComp-YQV: methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1... -

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Basic information

EntryDatabase: PDB chemical components / ID: YQV
NameName: methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4- ...Name: methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate

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Chemical information

Composition
Formula: C42H59FN6O6S / Number of atoms: 115 / Formula weight: 795.018 / Formal charge: 0
Others

7m4t

Type: non-polymer / PDB classification: HETAIN / Three letter code: YQV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M4T
History
Create componentMar 24, 2021
Initial releaseAug 11, 2021
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 12.01O=S(=O)(c1ccc(cc1)N1CC(CN2CCC(CC2)C(CN2CCC2)(c2cccc(F)c2)C2CCCC2NC(=O)OC)(OC)C1)N1CC2CC1CN2C(=O)CC
CACTVS 3.385CCC(=O)N1C[CH]2C[CH]1CN2[S](=O)(=O)c3ccc(cc3)N4C[C](CN5CC[CH](CC5)[C](CN6CCC6)([CH]7CCC[CH]7NC(=O)OC)c8cccc(F)c8)(C4)OC
OpenEye OEToolkits 2.0.7CCC(=O)N1CC2CC1CN2S(=O)(=O)c3ccc(cc3)N4CC(C4)(CN5CCC(CC5)C(CN6CCC6)(c7cccc(c7)F)C8CCCC8NC(=O)OC)OC

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1C[C@@H]2C[C@H]1CN2[S](=O)(=O)c3ccc(cc3)N4C[C@](CN5CC[C@@H](CC5)[C@](CN6CCC6)([C@H]7CCC[C@@H]7NC(=O)OC)c8cccc(F)c8)(C4)OC
OpenEye OEToolkits 2.0.7CCC(=O)N1C[C@@H]2C[C@H]1CN2S(=O)(=O)c3ccc(cc3)N4CC(C4)(CN5CCC(CC5)[C@@](CN6CCC6)(c7cccc(c7)F)[C@H]8CCC[C@@H]8NC(=O)OC)OC

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InChI

InChI 1.03InChI=1S/C42H59FN6O6S/c1-4-39(50)48-24-35-23-34(48)25-49(35)56(52,53)36-14-12-33(13-15-36)47-27-41(28-47,55-3)26-46-20-16-30(17-21-46)42(29-45-18-7-19-45,31-8-5-9-32(43)22-31)37-10-6-11-38(37)44-40(51)54-2/h5,8-9,12-15,22,30,34-35,37-38H,4,6-7,10-11,16-21,23-29H2,1-3H3,(H,44,51)/t34-,35-,37-,38-,42-/m0/s1

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InChIKey

InChI 1.03STSQDMRLPJISBS-SZDLQPMWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate
OpenEye OEToolkits 2.0.7methyl ~{N}-[(1~{S},2~{R})-2-[(1~{S})-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-methoxy-1-[4-[[(1~{S},4~{S})-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate

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PDB entries

Showing all 1 items

PDB-7m4t:
Menin bound to M-1121

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