Chemical Components in the PDB

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9IH : Summary

Code

9IH

One-letter code

X

Molecule name

2-chloranyl-4-[[(2S)-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-6-oxidanylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-chloranyl-4-[[(2~{S})-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-6-oxidanylidene-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile

Formula

C22 H18 Cl F2 N5 O2

Formal charge

0

Molecular weight

457.86 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)C2=C(N[CH](C3CC3)C(F)(F)CO2)c4cc(Nc5ccnc(Cl)c5C#N)ccc14
SMILES OpenEye OEToolkits 2.0.7 CN1c2ccc(cc2C3=C(C1=O)OCC(C(N3)C4CC4)(F)F)Nc5ccnc(c5C#N)Cl
Canonical SMILES CACTVS 3.385 CN1C(=O)C2=C(N[C@@H](C3CC3)C(F)(F)CO2)c4cc(Nc5ccnc(Cl)c5C#N)ccc14
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1c2ccc(cc2C3=C(C1=O)OCC([C@@H](N3)C4CC4)(F)F)Nc5ccnc(c5C#N)Cl

IUPAC InChI

InChI=1S/C22H18ClF2N5O2/c1-30-16-5-4-12(28-15-6-7-27-20(23)14(15)9-26)8-13(16)17-18(21(30)31)32-10-22(24,25)19(29-17)11-2-3-11/h4-8,11,19,29H,2-3,10H2,1H3,(H,27,28)/t19-/m0/s1

IUPAC InChI key

NDXNRYJTYFEIAB-IBGZPJMESA-N
9IH

wwPDB Information

Atom count

50 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-12

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned