Chemical Components in the PDB

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AY7 : Summary

Code

AY7

One-letter code

X

Molecule name

asciminib

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[4-[chloranyl-bis(fluoranyl)methoxy]phenyl]-6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-(1~{H}-pyrazol-5-yl)pyridine-3-carboxamide

Formula

C20 H18 Cl F2 N5 O3

Formal charge

0

Molecular weight

449.838 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1CCN(C1)c2ncc(cc2c3[nH]ncc3)C(=O)Nc4ccc(OC(F)(F)Cl)cc4
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1NC(=O)c2cc(c(nc2)N3CCC(C3)O)c4ccn[nH]4)OC(F)(F)Cl
Canonical SMILES CACTVS 3.385 O[C@@H]1CCN(C1)c2ncc(cc2c3[nH]ncc3)C(=O)Nc4ccc(OC(F)(F)Cl)cc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1NC(=O)c2cc(c(nc2)N3CC[C@H](C3)O)c4ccn[nH]4)OC(F)(F)Cl

IUPAC InChI

InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1

IUPAC InChI key

VOVZXURTCKPRDQ-CQSZACIVSA-N
AY7

wwPDB Information

Atom count

49 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-13

Last modified at

2017-03-28

Status

Released

Obsoleted

Not Assigned