A1EPR

10'-fluorovinblastine

Created:	2025-04-24
Last modified:	2025-05-07

Find Related PDB Entry
1 entries where A1EPR is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	117
Chiral Atom Count	10
Bond Count	125
Aromatic Bond Count	16

2D diagram of A1EPR

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	10'-fluorovinblastine
Formula	C₄₆ H₅₇ F N₄ O₉
Molecular Weight	828.965
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC[C]1(O)C[CH]2C[N](CCc3c([nH]c4cc(F)ccc34)[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	OpenEye OEToolkits	2.0.7	CCC1(CC2CC(c3c(c4ccc(cc4[nH]3)F)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	CACTVS	3.385	CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4cc(F)ccc34)[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	OpenEye OEToolkits	2.0.7	CC[C@@]1(C[C@H]2C[C@@](c3c(c4ccc(cc4[nH]3)F)CC[N@](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)C(=O)OC)O
InChI	InChI	1.06	InChI=1S/C46H57FN4O9/c1-8-42(55)22-27-23-45(40(53)58-6,36-30(13-17-50(24-27)25-42)29-12-11-28(47)19-33(29)48-36)32-20-31-34(21-35(32)57-5)49(4)38-44(31)15-18-51-16-10-14-43(9-2,37(44)51)39(60-26(3)52)46(38,56)41(54)59-7/h10-12,14,19-21,27,37-39,48,55-56H,8-9,13,15-18,22-25H2,1-7H3/t27-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
InChIKey	InChI	1.06	OXGDRUKFSDFSBK-FXDREALHSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.