Chemical Components in the PDB

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AV9 : Summary

Code

AV9

One-letter code

X

Molecule name

TIVOZANIB

Synonyms

1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-3-[(3E)-5-methylisoxazol-3(2H)-ylidene]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-3-[(3E)-5-methylisoxazol-3(2H)-ylidene]urea
OpenEye OEToolkits 1.7.6 (3E)-1-[2-chloranyl-4-(6,7-dimethoxyquinolin-4-yl)oxy-phenyl]-3-(5-methyl-1,2-oxazol-3-ylidene)urea

Formula

C22 H19 Cl N4 O5

Formal charge

0

Molecular weight

454.863 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(\N=C1/C=C(ON1)C)Nc4ccc(Oc2c3cc(OC)c(OC)cc3ncc2)cc4Cl
SMILES CACTVS 3.370 COc1cc2nccc(Oc3ccc(NC(=O)N=C4NOC(=C4)C)c(Cl)c3)c2cc1OC
SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=NC(=O)Nc2ccc(cc2Cl)Oc3ccnc4c3cc(c(c4)OC)OC)NO1
Canonical SMILES CACTVS 3.370 COc1cc2nccc(Oc3ccc(NC(=O)N=C4NOC(=C4)C)c(Cl)c3)c2cc1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C/C(=N\C(=O)Nc2ccc(cc2Cl)Oc3ccnc4c3cc(c(c4)OC)OC)/NO1

IUPAC InChI

InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)

IUPAC InChI key

SPMVMDHWKHCIDT-UHFFFAOYSA-N
AV9

wwPDB Information

Atom count

51 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-30

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned