Chemical Components in the PDB

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AQL : Summary

Code

AQL

One-letter code

X

Molecule name

8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one

Formula

C30 H29 N O6

Formal charge

0

Molecular weight

499.554 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCc5ccncc5)c3C(=O)c2c1CC=C(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)OCc5ccncc5)C=CC(O4)(C)C)C
Canonical SMILES CACTVS 3.385 COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCc5ccncc5)c3C(=O)c2c1CC=C(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)OCc5ccncc5)C=CC(O4)(C)C)C

IUPAC InChI

InChI=1S/C30H29NO6/c1-17(2)6-7-20-25-23(14-21(32)28(20)34-5)36-24-15-22-19(8-11-30(3,4)37-22)29(26(24)27(25)33)35-16-18-9-12-31-13-10-18/h6,8-15,32H,7,16H2,1-5H3

IUPAC InChI key

REKLCXXJHWMMFP-UHFFFAOYSA-N
AQL

wwPDB Information

Atom count

66 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-25

Last modified at

2023-02-17

Status

Released

Obsoleted

Not Assigned