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VLB : Summary
Code
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VLB
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One-letter code
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X
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Molecule name
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(2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE
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Synonyms
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VINBLASTINE
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Systematic names
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Formula
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C46 H58 N4 O9
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Formal charge
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0
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Molecular weight
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810.974 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(OC)C4(c2c(c1ccccc1n2)CCN3CC(O)(CC)CC(C3)C4)c5c(OC)cc6c(c5)C89C(N6C)C(O)(C(=O)OC)C(OC(=O)C)C7(C=CCN(C78)CC9)CC |
SMILES
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CACTVS |
3.341 |
CC[C]1(O)C[CH]2CN(CCc3c([nH]c4ccccc34)[C](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[CH]7[C](O)([CH](OC(C)=O)[C]8(CC)C=CCN9CC[C]67[CH]89)C(=O)OC)C1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCC1(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)C(=O)OC)O |
Canonical SMILES
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CACTVS |
3.341 |
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC[C@@]1(C[C@H]2C[C@@](c3c(c4ccccc4[nH]3)CC[N@](C2)C1)(c5cc6c(cc5OC)[N@@]([C@@H]7[C@]68CC[N@]9[C@H]8[C@@](C=CC9)([C@H]([C@@]7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)O |
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IUPAC InChI | InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1 |
IUPAC InChI key | JXLYSJRDGCGARV-CFWMRBGOSA-N |
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wwPDB Information |
Atom count
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117 (59 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2005-03-17
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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