2V9

Lestaurtinib

Created:	2014-02-24
Last modified:	2022-12-01

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3 entries where 2V9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	3
Bond Count	61
Aromatic Bond Count	24

2D diagram of 2V9

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Chemical Component Summary
Name	Lestaurtinib
Synonyms	(5S,6S,8R)-6-hydroxy-6-(hydroxymethyl)-5-methyl-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacen-13-one
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₆ H₂₁ N₃ O₄
Molecular Weight	439.463
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NCc2c3c4n(c5ccccc53)C3(C)OC(CC3(O)CO)n3c4c(c21)c1ccccc31
SMILES	CACTVS	3.385	C[C]12O[CH](C[C]1(O)CO)n3c4ccccc4c5c3c6n2c7ccccc7c6c8CNC(=O)c58
SMILES	OpenEye OEToolkits	2.0.7	CC12C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(CO)O
Canonical SMILES	CACTVS	3.385	C[C@]12O[C@H](C[C@]1(O)CO)n3c4ccccc4c5c3c6n2c7ccccc7c6c8CNC(=O)c58
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(CO)O
InChI	InChI	1.06	InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
InChIKey	InChI	1.06	UIARLYUEJFELEN-LROUJFHJSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL603469
PubChem	126565
ChEMBL	CHEMBL603469
ChEBI	CHEBI:91471

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.