Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

D9U : Summary

Code

D9U

One-letter code

X

Molecule name

1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine

Formula

C32 H54 N10 O5

Formal charge

0

Molecular weight

658.835 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[CH](CCCCNC1=O)NC(N)=N)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc2ccc1CC(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NCCCC(=O)NC2)NC(=N)N)CCCCN)CCCCN
Canonical SMILES CACTVS 3.385 NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[C@H](CCCCNC1=O)NC(N)=N)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\N)/N[C@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2ccc(cc2)CNC(=O)CCCNC1=O)CCCCN)CCCCN

IUPAC InChI

InChI=1S/C32H54N10O5/c33-16-4-1-8-24-29(45)37-18-6-3-10-25(42-32(35)36)30(46)38-19-7-11-27(43)39-21-23-14-12-22(13-15-23)20-28(44)40-26(31(47)41-24)9-2-5-17-34/h12-15,24-26H,1-11,16-21,33-34H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H4,35,36,42)/t24-,25-,26-/m0/s1

IUPAC InChI key

NYYOECQKOMJJPT-GSDHBNRESA-N
D9U

wwPDB Information

Atom count

101 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-25

Last modified at

2020-06-12

Status

Released

Obsoleted

Not Assigned