Chemical Components in the PDB

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O7N : Summary

Code

O7N

One-letter code

X

Molecule name

1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

Formula

C30 H50 N10 O5

Formal charge

0

Molecular weight

630.782 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c2
SMILES OpenEye OEToolkits 2.0.7 c1cc2cc(c1)CNC(=O)CNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CCCCN)CCCCN)NC(=N)N
Canonical SMILES CACTVS 3.385 NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC1=O)NC(N)=N)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CNC1=O)CCCCN)CCCCN

IUPAC InChI

InChI=1S/C30H50N10O5/c31-13-4-1-10-22-27(43)35-15-6-3-12-23(40-30(33)34)28(44)37-19-26(42)36-18-21-9-7-8-20(16-21)17-25(41)38-24(29(45)39-22)11-2-5-14-32/h7-9,16,22-24H,1-6,10-15,17-19,31-32H2,(H,35,43)(H,36,42)(H,37,44)(H,38,41)(H,39,45)(H4,33,34,40)/t22-,23+,24-/m0/s1

IUPAC InChI key

MJPHQBODCHXACB-VXNXHJTFSA-N
O7N

wwPDB Information

Atom count

95 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-18

Last modified at

2020-07-03

Status

Released

Obsoleted

Not Assigned