Chemical Components in the PDB

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YQW : Summary

Code

YQW

One-letter code

X

Molecule name

7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-oxidanylidene-1~{H}-pyridazin-4-yl)-1~{H}-indole-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-oxidanylidene-1~{H}-pyridazin-4-yl)-1~{H}-indole-2-carboxylic acid

Formula

C22 H23 N5 O5

Formal charge

0

Molecular weight

437.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CC(=O)NN=C5
SMILES OpenEye OEToolkits 2.0.7 CC(c1cccc2c1[nH]c(c2C3=CC(=O)NN=C3)C(=O)O)N4CC5(CC(C5)CN)OC4=O
Canonical SMILES CACTVS 3.385 C[C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CC(=O)NN=C5
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1cccc2c1[nH]c(c2C3=CC(=O)NN=C3)C(=O)O)N4CC5(CC(C5)CN)OC4=O

IUPAC InChI

InChI=1S/C22H23N5O5/c1-11(27-10-22(32-21(27)31)6-12(7-22)8-23)14-3-2-4-15-17(13-5-16(28)26-24-9-13)19(20(29)30)25-18(14)15/h2-5,9,11-12,25H,6-8,10,23H2,1H3,(H,26,28)(H,29,30)/t11-,12-,22-/m0/s1

IUPAC InChI key

CGFMMSFCBYQRSU-IBILFNBTSA-N
YQW

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-20

Last modified at

2024-07-05

Status

Released

Obsoleted

Not Assigned