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- ChemComp-BKF: (1S,2S,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimet... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: BKF
NameName: (1S,2S,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-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-pentaen- ...Name: (1S,2S,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-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-pentaen-6-yl 2-methylpropanoate

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Chemical information

Composition
Formula: C32H43ClN2O9 / Number of atoms: 87 / Formula weight: 635.145 / Formal charge: 0
Others

6j8s
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BKF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6J8S
History
Create componentFeb 12, 2019
Initial releaseFeb 16, 2022
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 12.01C3C(C4(C)C(C(C)C1OC(=O)NC(C1)(C(C=CC=C(C)Cc2cc(c(c(c2)N(C3=O)C)Cl)OC)OC)O)O4)OC(=O)C(C)C
CACTVS 3.385CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)C(C)C)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4
OpenEye OEToolkits 2.0.6CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)C)C)C)OC)(NC(=O)O2)O

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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)C(C)C)[C@]3(C)O[C@H]3[C@@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4
OpenEye OEToolkits 2.0.6C[C@H]1[C@@H]2C[C@]([C@@H](C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)C(C)C)C)C)OC)(NC(=O)O2)O

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InChI

InChI 1.03InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9-,18-10-/t19-,23-,24+,25-,28-,31-,32-/m0/s1

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InChIKey

InChI 1.03OPQNCARIZFLNLF-GFSDGHFRSA-N

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PDB entries

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Drug cocktail (Colchicine, Epothilone A, Peloruside, Ansamitocin P3, Vinblastine) bound to tubulin (T2R-TTL) complex

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