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- ChemComp-R1Q: vincristine -

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Basic information

EntryDatabase: PDB chemical components / ID: R1Q
NameName: vincristine

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Chemical information

Composition
Formula: C46H56N4O10 / Number of atoms: 116 / Formula weight: 824.958 / Formal charge: 0
Others

7a69

Type: non-polymer / PDB classification: HETAIN / Three letter code: R1Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A69
History
Create componentAug 25, 2020
Initial releaseOct 21, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / DrugBank / PubChem / SureChEMBL / 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[C]1(O)C[CH]2C[N](CCc3c([nH]c4ccccc34)[C](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[CH]7[C](O)([CH](OC(C)=O)[C]8(CC)C=CCN9CC[C]67[CH]89)C(=O)OC)C1
OpenEye OEToolkits 2.0.7CCC1(CC2CC(c3c(c4ccccc4[nH]3)CCN(C2)C1)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(C(C7(C(=O)OC)O)OC(=O)C)CC)C=O)C(=O)OC)O

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SMILES CANONICAL

CACTVS 3.385CC[C@]1(O)C[C@@H]2C[N@](CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1
OpenEye OEToolkits 2.0.7CC[C@@]1(C[C@H]2C[C@@](c3c(c4ccccc4[nH]3)CCN(C2)C1)(c5cc6c(cc5OC)N([C@@H]7[C@]68CCN9[C@H]8[C@@](C=CC9)([C@H]([C@@]7(C(=O)OC)O)OC(=O)C)CC)C=O)C(=O)OC)O

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InChI

InChI 1.03InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1

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InChIKey

InChI 1.03OGWKCGZFUXNPDA-CFWMRBGOSA-N

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PDB entries

Showing all 4 items

PDB-7a69:
Nanodisc reconstituted human ABCB1 in complex with MRK16 Fab and vincristine

PDB-8zbs:
Cryo-EM structure of nanodisc-reconstituted wildtype human MRP4 (in complex with vincristine)

PDB-9lgc:
bovine ABCC1 bound to vincristine and GSH

PDB-9oe7:
Zebrafish Abcb4 in IF-narrow conformation in the presence of Vincristine (VCR-IF-Narrow)

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