Chemical Components in the PDB

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2V9 : Summary

Code

2V9

One-letter code

X

Molecule 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 names

ProgramVersionName
ACDLabs 12.01 (4bR,5S,6S,8R,8aS)-6-hydroxy-6-(hydroxymethyl)-5-methyl-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacen-13-one

Formula

C26 H21 N3 O4

Formal charge

0

Molecular weight

439.463 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

UIARLYUEJFELEN-LROUJFHJSA-N
2V9

wwPDB Information

Atom count

54 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-24

Last modified at

2022-12-01

Status

Released

Obsoleted

Not Assigned