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- ChemComp-5JS: (1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5JS
NameName: (1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaen-6-yl phenylacetate

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Chemical information

Composition
Formula: C36H41ClN2O8 / Number of atoms: 88 / Formula weight: 665.172 / Formal charge: 0
Others

5sbc

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5JS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SBC
History
Create componentJul 20, 2021
Initial releaseDec 8, 2021
External linksUniChem / ChemSpider / 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 12.01CC1C2CC(=NC(=O)O2)C(OC)C=CC=C(C)Cc2cc(c(Cl)c(OC)c2)N(C)C(=O)CC(OC(=O)Cc2ccccc2)C2(C)OC12
CACTVS 3.385CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)Cc3ccccc3)[C]4(C)O[CH]4[CH](C)[CH]5CC1=NC(=O)O5
OpenEye OEToolkits 2.0.7CC1C2CC(=NC(=O)O2)C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)Cc5ccccc5)C)C)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)Cc3ccccc3)[C@]4(C)O[C@H]4[C@H](C)[C@@H]5CC1=NC(=O)O5
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H]2CC(=NC(=O)O2)[C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)Cc5ccccc5)C)\C)OC

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InChI

InChI 1.03InChI=1S/C36H41ClN2O8/c1-21-11-10-14-27(43-5)25-19-28(45-35(42)38-25)22(2)34-36(3,47-34)30(46-32(41)18-23-12-8-7-9-13-23)20-31(40)39(4)26-16-24(15-21)17-29(44-6)33(26)37/h7-14,16-17,22,27-28,30,34H,15,18-20H2,1-6H3/b14-10+,21-11+/t22-,27-,28+,30+,34+,36+/m1/s1

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InChIKey

InChI 1.03CISNFYRFDIAZNM-LLXKZFHVSA-N

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PDB entries

Showing all 1 items

PDB-5sbc:
Tubulin-maytansinoid-5a-complex

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