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- ChemComp-OL0: (1~{S},10~{R},20~{E})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: OL0
NameName: (1~{S},10~{R},20~{E})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-methyl-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione

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Chemical information

Composition
Formula: C36H38N6O5 / Number of atoms: 85 / Formula weight: 634.724 / Formal charge: 0
Others

8ax7

Type: non-polymer / PDB classification: HETAIN / Three letter code: OL0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AX7
History
Create componentSep 14, 2022
Initial releaseDec 7, 2022
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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(Cc5ccc(cc5C4)C(=O)N[CH](Cc6cc(C)c7n(C)ncc7c6)C1=O)c3c2
OpenEye OEToolkits 3.1.0.0Cc1cc(cc2c1n(nc2)C)CC3C(=O)N(CCOCCOCC=Cc4cc5c(nc4)NC(=O)C56Cc7ccc(cc7C6)C(=O)N3)C

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SMILES CANONICAL

CACTVS 3.385CN1CCOCCOC/C=C/c2cnc3NC(=O)[C@]4(Cc5ccc(cc5C4)C(=O)N[C@H](Cc6cc(C)c7n(C)ncc7c6)C1=O)c3c2
OpenEye OEToolkits 3.1.0.0Cc1cc(cc2c1n(nc2)C)C[C@@H]3C(=O)N(CCOCCOC/C=C/c4cc5c(nc4)NC(=O)[C@]56Cc7ccc(cc7C6)C(=O)N3)C

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InChI

InChI 1.06InChI=1S/C36H38N6O5/c1-22-13-24(14-28-21-38-42(3)31(22)28)16-30-34(44)41(2)8-10-47-12-11-46-9-4-5-23-15-29-32(37-20-23)40-35(45)36(29)18-26-7-6-25(33(43)39-30)17-27(26)19-36/h4-7,13-15,17,20-21,30H,8-12,16,18-19H2,1-3H3,(H,39,43)(H,37,40,45)/b5-4+/t30-,36+/m1/s1

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InChIKey

InChI 1.06CMWUSNZCLACMEQ-CICYPKTGSA-N

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PDB entries

Showing all 1 items

PDB-8ax7:
Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0031448

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