Chemical Components in the PDB

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YRK : Summary

Code

YRK

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-(5-methoxy-6-oxidanyl-pyridin-3-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-(5-methoxy-6-oxidanyl-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid

Formula

C24 H26 N4 O6

Formal charge

0

Molecular weight

466.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(cnc1O)c2c([nH]c3c(cccc23)[CH](C)N4C[C]5(C[CH](CN)C5)OC4=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(c1cccc2c1[nH]c(c2c3cc(c(nc3)O)OC)C(=O)O)N4CC5(CC(C5)CN)OC4=O
Canonical SMILES CACTVS 3.385 COc1cc(cnc1O)c2c([nH]c3c(cccc23)[C@H](C)N4C[C@]5(C[C@@H](CN)C5)OC4=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1cccc2c1[nH]c(c2c3cc(c(nc3)O)OC)C(=O)O)N4CC5(CC(C5)CN)OC4=O

IUPAC InChI

InChI=1S/C24H26N4O6/c1-12(28-11-24(34-23(28)32)7-13(8-24)9-25)15-4-3-5-16-18(20(22(30)31)27-19(15)16)14-6-17(33-2)21(29)26-10-14/h3-6,10,12-13,27H,7-9,11,25H2,1-2H3,(H,26,29)(H,30,31)/t12-,13-,24-/m0/s1

IUPAC InChI key

GPHDBHLNQMSHHX-ORPWPGRKSA-N
YRK

wwPDB Information

Atom count

60 (34 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