Chemical Components in the PDB

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8E2 : Summary

Code

8E2

One-letter code

X

Molecule name

Preladenant conjugate PSB-2113

Synonyms

~{tert}-butyl 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{tert}-butyl 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethanoate

Formula

C38 H52 N10 O9

Formal charge

0

Molecular weight

792.881 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(cc1)N2CCN(CC2)CCn3ncc4c3nc(N)n5nc(nc45)c6occc6
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(cc1)N2CCN(CC2)CCn3c4c(cn3)c5nc(nn5c(n4)N)c6ccco6
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(cc1)N2CCN(CC2)CCn3ncc4c3nc(N)n5nc(nc45)c6occc6
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(cc1)N2CCN(CC2)CCn3c4c(cn3)c5nc(nn5c(n4)N)c6ccco6

IUPAC InChI

InChI=1S/C38H52N10O9/c1-38(2,3)57-33(50)27-54-24-23-53-22-21-52-20-19-51-18-10-40-32(49)26-56-29-8-6-28(7-9-29)46-14-11-45(12-15-46)13-16-47-35-30(25-41-47)36-42-34(31-5-4-17-55-31)44-48(36)37(39)43-35/h4-9,17,25H,10-16,18-24,26-27H2,1-3H3,(H2,39,43)(H,40,49)

IUPAC InChI key

BIWDHFUPTSCUTC-UHFFFAOYSA-N
8E2

wwPDB Information

Atom count

109 (57 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-09

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned