Chemical Components in the PDB

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IYC : Summary

Code

IYC

One-letter code

X

Molecule name

Elzovantinib

Synonyms

(11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile
TPX-0022

Systematic names

Not Assigned

Formula

C20 H20 F N7 O2

Formal charge

0

Molecular weight

409.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN1Cc2c(O[CH](C)CNC(=O)c3c(N)nn4ccc1nc34)ccc(F)c2C#N
SMILES OpenEye OEToolkits 2.0.7 CCN1Cc2c(ccc(c2C#N)F)OC(CNC(=O)c3c(nn4c3nc1cc4)N)C
Canonical SMILES CACTVS 3.385 CCN1Cc2c(O[C@@H](C)CNC(=O)c3c(N)nn4ccc1nc34)ccc(F)c2C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN1Cc2c(ccc(c2C#N)F)O[C@H](CNC(=O)c3c(nn4c3nc1cc4)N)C

IUPAC InChI

InChI=1S/C20H20FN7O2/c1-3-27-10-13-12(8-22)14(21)4-5-15(13)30-11(2)9-24-20(29)17-18(23)26-28-7-6-16(27)25-19(17)28/h4-7,11H,3,9-10H2,1-2H3,(H2,23,26)(H,24,29)/t11-/m0/s1

IUPAC InChI key

UUDPUQDMSHQSKH-NSHDSACASA-N
IYC

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-04

Last modified at

2024-07-26

Status

Released

Obsoleted

Not Assigned