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- ChemComp-9SZ: (1R,5S,9S,16R,20R,24S,28S,35R)-3,22-Bis(dihydroxyphosphoryloxy)tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9SZ
NameName: (1R,5S,9S,16R,20R,24S,28S,35R)-3,22-Bis(dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17) ...Name: (1R,5S,9S,16R,20R,24S,28S,35R)-3,22-Bis(dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaene

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Chemical information

Composition
Formula: C42H32O8P2 / Number of atoms: 84 / Formula weight: 726.646 / Formal charge: 0
Others

5oeh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9SZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OEH
History
Create componentJul 10, 2017
Initial releaseJul 26, 2017
Modify nameJan 3, 2024
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

CACTVS 3.385O[P](O)(=O)Oc1c2[CH]3C[CH](c4cc5[CH]6C[CH](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[CH]9C[CH](c%10cc%11[CH]%12C[CH](c%13ccccc%12%13)c%11cc9%10)c18
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C3CC2c4c3cc5c(c4)C6CC5c7c6c(c8c(c7OP(=O)(O)O)C9CC8c1c9cc2c(c1)C1CC2c2c1cccc2)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)Oc1c2[C@@H]3C[C@@H](c4cc5[C@H]6C[C@H](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[C@@H]9C[C@@H](c%10cc%11[C@H]%12C[C@H](c%13ccccc%12%13)c%11cc9%10)c18
OpenEye OEToolkits 2.0.6c1ccc2c(c1)[C@H]3C[C@@H]2c4c3cc5c(c4)[C@@H]6C[C@H]5c7c6c(c8c(c7OP(=O)(O)O)[C@H]9C[C@@H]8c1c9cc2c(c1)[C@@H]1C[C@H]2c2c1cccc2)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C42H32O8P2/c43-51(44,45)49-41-37-33-15-34(30-12-26-22-9-21(25(26)11-29(30)33)17-5-1-2-6-18(17)22)38(37)42(50-52(46,47)48)40-36-16-35(39(40)41)31-13-27-23-10-24(28(27)14-32(31)36)20-8-4-3-7-19(20)23/h1-8,11-14,21-24,33-36H,9-10,15-16H2,(H2,43,44,45)(H2,46,47,48)/t21-,22+,23+,24-,33-,34+,35+,36-

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InChIKey

InChI 1.03BZESKQAEKFQSPD-FCODNRGNSA-N

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PDB entries

Showing all 5 items

PDB-5m36:
The molecular tweezer CLR01 stabilizes a disordered protein-protein interface

PDB-5m37:
The molecular tweezer CLR01 stabilizes a disordered protein-protein interface

PDB-5oeg:
Molecular tweezers modulate 14-3-3 protein-protein interactions

PDB-5oeh:
Molecular tweezers modulate 14-3-3 protein-protein interactions.

PDB-8rkq:
Structure of human DELTA-1-PYRROLINE-5-CARBOXYLATE DEHYDROGENASE (ALDH4A1) complexed with the molecular tweezer CLR01

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