Chemical Components in the PDB

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A1AHU : Summary

Code

A1AHU

One-letter code

X

Molecule name

4,4'-[(1S,4S,5R)-5-(3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-[(1S,4S,5R)-5-(3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
OpenEye OEToolkits 2.0.7 4-[(1~{S},4~{S},5~{R})-5-(3,4-dihydro-2~{H}-quinolin-1-ylsulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenol

Formula

C27 H25 N O5 S

Formal charge

0

Molecular weight

475.556 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N1CCCc2ccccc21
SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N4CCCc5ccccc45)c6ccc(O)cc6
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CCCN2S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N4CCCc5ccccc45)c6ccc(O)cc6
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CCCN2S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O

IUPAC InChI

InChI=1S/C27H25NO5S/c29-20-11-7-18(8-12-20)25-23-16-24(27(33-23)26(25)19-9-13-21(30)14-10-19)34(31,32)28-15-3-5-17-4-1-2-6-22(17)28/h1-2,4,6-14,23-24,27,29-30H,3,5,15-16H2/t23-,24+,27+/m0/s1

IUPAC InChI key

IPUQEFVHNTWOMD-CLCZQPDDSA-N
A1AHU

wwPDB Information

Atom count

59 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-03-11

Last modified at

2024-06-07

Status

Released

Obsoleted

Not Assigned