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- ChemComp-R3Q: [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-... -

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Basic information

EntryDatabase: PDB chemical components / ID: R3Q
NameName: [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetyloxy-10,14,16,16-tetramethyl-1,9,15-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
Synonyms: Baccatin III; O-De[(2R,3S)-3-(Benzoylamino)-2-hydroxy-3-phenylpropanoyl]paclitaxel

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Chemical information

Composition
Formula: C31H38O11 / Number of atoms: 80 / Formula weight: 586.627 / Formal charge: 0
Others

7a7i
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: R3Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A7I
History
Create componentAug 31, 2020
Initial releaseMar 22, 2023
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / ZINC / 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 3.385CC(=O)O[CH]1C(=O)[C]2(C)[CH](O)C[CH]3OC[C]3(OC(C)=O)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](O)C(=C1C5(C)C)C
OpenEye OEToolkits 2.0.7CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)c5ccccc5)(CO4)OC(=O)C)O)C)OC(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](O)C(=C1C5(C)C)C
OpenEye OEToolkits 2.0.7CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)c5ccccc5)(CO4)OC(=O)C)O)C)OC(=O)C

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InChI

InChI 1.03InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1

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InChIKey

InChI 1.03OVMSOCFBDVBLFW-VHLOTGQHSA-N

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PDB entries

Showing all 1 items

PDB-8bde:
Tubulin-baccatin III complex

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