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- ChemComp-7IU: (1S,20E)-10-(benzofuran-3-ylmethyl)-12-methyl-15,18-dioxa-5,9,12,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7IU
NameName: (1S,20E)-10-(benzofuran-3-ylmethyl)-12-methyl-15,18-dioxa-5,9,12,24,26-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3(30),4,6,20,22(29),23,25(28)-heptaene-8,11,27-trione

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Chemical information

Composition
Formula: C34H33N5O6 / Number of atoms: 78 / Formula weight: 607.656 / Formal charge: 0
Others

7p0i

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7IU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P0I
History
Create componentAug 9, 2021
Initial releaseJun 15, 2022
External linksUniChem / ChemSpider / 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

CACTVS 3.385CN1CCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5cc(cnc5C4)C(=O)N[CH](Cc6coc7ccccc67)C1=O)c3c2
OpenEye OEToolkits 2.0.7CN1CCOCCOCC=Cc2cc3c(nc2)NC(=O)C34Cc5cc(cnc5C4)C(=O)NC(C1=O)Cc6coc7c6cccc7

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SMILES CANONICAL

CACTVS 3.385CN1CCOCCOC/C=C/c2cnc3NC(=O)[C@]4(Cc5cc(cnc5C4)C(=O)N[C@H](Cc6coc7ccccc67)C1=O)c3c2
OpenEye OEToolkits 2.0.7CN1CCOCCOC/C=C/c2cc3c(nc2)NC(=O)[C@]34Cc5cc(cnc5C4)C(=O)N[C@@H](C1=O)Cc6coc7c6cccc7

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InChI

InChI 1.03InChI=1S/C34H33N5O6/c1-39-8-10-44-12-11-43-9-4-5-21-13-26-30(36-18-21)38-33(42)34(26)16-22-14-23(19-35-28(22)17-34)31(40)37-27(32(39)41)15-24-20-45-29-7-3-2-6-25(24)29/h2-7,13-14,18-20,27H,8-12,15-17H2,1H3,(H,37,40)(H,36,38,42)/b5-4+/t27-,34+/m1/s1

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InChIKey

InChI 1.03RETFPWRXLRKPLP-INILNPPNSA-N

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PDB entries

Showing all 1 items

PDB-7p0i:
Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor Compound 13

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