Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1AIX : Summary

Code

A1AIX

One-letter code

X

Molecule name

13-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-9,10-dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium

Systematic names

ProgramVersionName
ACDLabs 12.01 13-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-9,10-dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium

Formula

C31 H30 N3 O9

Formal charge

1

Molecular weight

588.585 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1ccc(cc1)C(O)C(CO)NC(=O)Cc1c2ccc(OC)c(OC)c2c[n+]2CCc3cc4OCOc4cc3c12
SMILES CACTVS 3.385 COc1ccc2c(CC(=O)N[CH](CO)[CH](O)c3ccc(cc3)[N+]([O-])=O)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC
SMILES OpenEye OEToolkits 2.0.7 COc1ccc2c(c1OC)c[n+]3c(c2CC(=O)NC(CO)C(c4ccc(cc4)[N+](=O)[O-])O)-c5cc6c(cc5CC3)OCO6
Canonical SMILES CACTVS 3.385 COc1ccc2c(CC(=O)N[C@H](CO)[C@H](O)c3ccc(cc3)[N+]([O-])=O)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc2c(c1OC)c[n+]3c(c2CC(=O)N[C@H](CO)[C@@H](c4ccc(cc4)[N+](=O)[O-])O)-c5cc6c(cc5CC3)OCO6

IUPAC InChI

InChI=1S/C31H29N3O9/c1-40-25-8-7-20-22(13-28(36)32-24(15-35)30(37)17-3-5-19(6-4-17)34(38)39)29-21-12-27-26(42-16-43-27)11-18(21)9-10-33(29)14-23(20)31(25)41-2/h3-8,11-12,14,24,30,35,37H,9-10,13,15-16H2,1-2H3/p+1/t24-,30-/m1/s1

IUPAC InChI key

UZHFALJZQVUPGZ-AYWVHJORSA-O
A1AIX

wwPDB Information

Atom count

73 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-03-26

Last modified at

2024-08-02

Status

Released

Obsoleted

Not Assigned