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7Q3 : Summary

Code

7Q3

One-letter code

X

Molecule name

1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine

Formula

C25 H47 N11 O6

Formal charge

0

Molecular weight

597.711 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)CNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N
SMILES OpenEye OEToolkits 2.0.7 C1CCNC(=O)C(NC(=O)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)C(C1)NC(=N)N)CCCCN)CCCCN
Canonical SMILES CACTVS 3.385 NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)CNC(=O)CNC1=O)CCCCN)CCCCN

IUPAC InChI

InChI=1S/C25H47N11O6/c26-10-4-1-7-16-22(40)30-12-6-3-9-17(36-25(28)29)23(41)33-14-20(38)31-13-19(37)32-15-21(39)34-18(24(42)35-16)8-2-5-11-27/h16-18H,1-15,26-27H2,(H,30,40)(H,31,38)(H,32,37)(H,33,41)(H,34,39)(H,35,42)(H4,28,29,36)/t16-,17+,18+/m0/s1

IUPAC InChI key

WWPJZTJFBPQVSG-RCCFBDPRSA-N
7Q3

wwPDB Information

Atom count

89 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-12

Last modified at

2022-08-05

Status

Released

Obsoleted

Not Assigned