Chemical Components in the PDB

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8WH : Summary

Code

8WH

One-letter code

X

Molecule name

3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid

Formula

C23 H21 N5 O4

Formal charge

0

Molecular weight

431.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cccc(Cn2cc(nn2)c3cccc4C(=O)CC(=Nc34)N5CCOCC5)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)O)Cn2cc(nn2)c3cccc4c3N=C(CC4=O)N5CCOCC5
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(Cn2cc(nn2)c3cccc4C(=O)CC(=Nc34)N5CCOCC5)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)O)Cn2cc(nn2)c3cccc4c3N=C(CC4=O)N5CCOCC5

IUPAC InChI

InChI=1S/C23H21N5O4/c29-20-12-21(27-7-9-32-10-8-27)24-22-17(5-2-6-18(20)22)19-14-28(26-25-19)13-15-3-1-4-16(11-15)23(30)31/h1-6,11,14H,7-10,12-13H2,(H,30,31)

IUPAC InChI key

PJYOPNLTNBDQPR-UHFFFAOYSA-N
8WH

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

2017-03-17

Last modified at

2017-09-08

Status

Released

Obsoleted

Not Assigned