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- ChemComp-OKU: (1~{R},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: OKU
NameName: (1~{R},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3,5,7(30),20,22,24,28-heptaene-8,11,27-trione

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Chemical information

Composition
Formula: C35H36N6O5 / Number of atoms: 82 / Formula weight: 620.698 / Formal charge: 0
Others

8ax5

Type: non-polymer / PDB classification: HETAIN / Three letter code: OKU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AX5
History
Create componentSep 14, 2022
Initial releaseDec 7, 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(Cc5ccc(cc5C4)C(=O)N[CH](Cc6cc(C)c7n[nH]cc7c6)C1=O)c3c2
OpenEye OEToolkits 3.1.0.0Cc1cc(cc2c1n[nH]c2)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[nH]cc7c6)C1=O)c3c2
OpenEye OEToolkits 3.1.0.0Cc1cc(cc2c1n[nH]c2)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/C35H36N6O5/c1-21-12-23(13-27-20-37-40-30(21)27)15-29-33(43)41(2)7-9-46-11-10-45-8-3-4-22-14-28-31(36-19-22)39-34(44)35(28)17-25-6-5-24(32(42)38-29)16-26(25)18-35/h3-6,12-14,16,19-20,29H,7-11,15,17-18H2,1-2H3,(H,37,40)(H,38,42)(H,36,39,44)/b4-3+/t29-,35-/m1/s1

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InChIKey

InChI 1.06LJMGRDULDLZQAJ-ATKWODBQSA-N

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PDB entries

Showing all 1 items

PDB-8ax5:
Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0029881

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