Chemical Components in the PDB

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YU8 : Summary

Code

YU8

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-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-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-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid

Formula

C26 H28 F N3 O6 S

Formal charge

0

Molecular weight

529.58 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5
SMILES OpenEye OEToolkits 2.0.7 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)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)c4c5ccc(C[S](C)(=O)=O)c(F)c5
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O

IUPAC InChI

InChI=1S/C26H28FN3O6S/c1-14(30-13-26(36-25(30)33)9-15(10-26)11-28)18-4-3-5-19-21(23(24(31)32)29-22(18)19)16-6-7-17(20(27)8-16)12-37(2,34)35/h3-8,14-15,29H,9-13,28H2,1-2H3,(H,31,32)/t14-,15-,26+/m0/s1

IUPAC InChI key

MBYRZQDWQTWLAQ-FLDNJWGVSA-N
YU8

wwPDB Information

Atom count

65 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-21

Last modified at

2024-07-05

Status

Released

Obsoleted

Not Assigned