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- ChemComp-I7M: 3-[(1~{S})-1-[6-methoxy-3-methyl-5-[[[(2~{S})-5-oxidanylidenepyrr... -

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Basic information

EntryDatabase: PDB chemical components / ID: I7M
NameName: 3-[(1~{S})-1-[6-methoxy-3-methyl-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]oxy-2,3-dihydro-1~{H}-inden-4-yl]-2-methyl-~{N}-[5-[[[(2~{S})-5- ...Name: 3-[(1~{S})-1-[6-methoxy-3-methyl-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]oxy-2,3-dihydro-1~{H}-inden-4-yl]-2-methyl-~{N}-[5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]benzamide

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Chemical information

Composition
Formula: C41H47N7O5 / Number of atoms: 100 / Formula weight: 717.856 / Formal charge: 0
Others

8k5n

Type: non-polymer / PDB classification: HETAIN / Three letter code: I7M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8K5N
History
Create componentJul 27, 2023
Initial releaseJan 3, 2024
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1nc(O[CH]2CCc3c2cccc3c4cccc(C(=O)Nc5ccc(CNC[CH]6CCC(=O)N6)cn5)c4C)c(C)cc1CNC[CH]7CCC(=O)N7
OpenEye OEToolkits 2.0.7Cc1cc(c(nc1OC2CCc3c2cccc3c4cccc(c4C)C(=O)Nc5ccc(cn5)CNCC6CCC(=O)N6)OC)CNCC7CCC(=O)N7

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SMILES CANONICAL

CACTVS 3.385COc1nc(O[C@H]2CCc3c2cccc3c4cccc(C(=O)Nc5ccc(CNC[C@@H]6CCC(=O)N6)cn5)c4C)c(C)cc1CNC[C@@H]7CCC(=O)N7
OpenEye OEToolkits 2.0.7Cc1cc(c(nc1O[C@H]2CCc3c2cccc3c4cccc(c4C)C(=O)Nc5ccc(cn5)CNC[C@@H]6CCC(=O)N6)OC)CNC[C@@H]7CCC(=O)N7

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InChI

InChI 1.06InChI=1S/C41H47N7O5/c1-24-18-27(21-43-23-29-12-17-38(50)46-29)41(52-3)48-40(24)53-35-14-13-33-32(8-5-9-34(33)35)30-6-4-7-31(25(30)2)39(51)47-36-15-10-26(20-44-36)19-42-22-28-11-16-37(49)45-28/h4-10,15,18,20,28-29,35,42-43H,11-14,16-17,19,21-23H2,1-3H3,(H,45,49)(H,46,50)(H,44,47,51)/t28-,29-,35-/m0/s1

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InChIKey

InChI 1.06BTEIVMDCDNSPNU-RLSUVSHZSA-N

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PDB entries

Showing all 1 items

PDB-8k5n:
Discovery of Novel PD-L1 Inhibitors That Induce Dimerization and Degradation of PD-L1 Based on Fragment Coupling Strategy

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