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- ChemComp-HL7: (1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: HL7
NameName: (1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate

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Chemical information

Composition
Formula: C37H47N5O4S / Number of atoms: 94 / Formula weight: 657.865 / Formal charge: 0
Others

6e1a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HL7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E1A
History
Create componentJul 10, 2018
Initial releaseJul 10, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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=C(NC)OC1CCCC1C6(C2CCN(CC2)CC3CN(C3)c5ccc(S(=O)(c4ccncc4)=O)cc5)CN(Cc7c6cccc7)C
CACTVS 3.385CNC(=O)O[CH]1CCC[CH]1[C]2(CN(C)Cc3ccccc23)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)[S](=O)(=O)c7ccncc7
OpenEye OEToolkits 2.0.6CNC(=O)OC1CCCC1C2(CN(Cc3c2cccc3)C)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)S(=O)(=O)c7ccncc7

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SMILES CANONICAL

CACTVS 3.385CNC(=O)O[C@H]1CCC[C@@H]1[C@@]2(CN(C)Cc3ccccc23)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)[S](=O)(=O)c7ccncc7
OpenEye OEToolkits 2.0.6CNC(=O)O[C@H]1CCC[C@@H]1[C@@]2(CN(Cc3c2cccc3)C)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)S(=O)(=O)c7ccncc7

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InChI

InChI 1.03InChI=1S/C37H47N5O4S/c1-38-36(43)46-35-9-5-8-34(35)37(26-40(2)25-28-6-3-4-7-33(28)37)29-16-20-41(21-17-29)22-27-23-42(24-27)30-10-12-31(13-11-30)47(44,45)32-14-18-39-19-15-32/h3-4,6-7,10-15,18-19,27,29,34-35H,5,8-9,16-17,20-26H2,1-2H3,(H,38,43)/t34-,35-,37-/m0/s1

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InChIKey

InChI 1.03RQQWEQZHCLJHSS-IWQNTTPNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate
OpenEye OEToolkits 2.0.6[(1~{S},2~{R})-2-[(4~{S})-2-methyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] ~{N}-methylcarbamate

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PDB entries

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PDB-6e1a:
Menin bound to M-89

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