Chemical Components in the PDB

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8HN : Summary

Code

8HN

One-letter code

X

Molecule name

2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid

Formula

C22 H21 N7 O3

Formal charge

0

Molecular weight

431.447 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)C[CH]1CCCN1c2cc(Nc3ccc4NC(=O)CCc4c3)n5ncc(C#N)c5n2
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1Nc3cc(nc4n3ncc4C#N)N5CCCC5CC(=O)O)CCC(=O)N2
Canonical SMILES CACTVS 3.385 OC(=O)C[C@@H]1CCCN1c2cc(Nc3ccc4NC(=O)CCc4c3)n5ncc(C#N)c5n2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1Nc3cc(nc4n3ncc4C#N)N5CCC[C@H]5CC(=O)O)CCC(=O)N2

IUPAC InChI

InChI=1S/C22H21N7O3/c23-11-14-12-24-29-19(25-15-4-5-17-13(8-15)3-6-20(30)26-17)10-18(27-22(14)29)28-7-1-2-16(28)9-21(31)32/h4-5,8,10,12,16,25H,1-3,6-7,9H2,(H,26,30)(H,31,32)/t16-/m0/s1

IUPAC InChI key

HZSGYGFOUDGOKL-INIZCTEOSA-N
8HN

wwPDB Information

Atom count

53 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-07

Last modified at

2017-05-12

Status

Released

Obsoleted

Not Assigned