Chemical Components in the PDB

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K9I : Summary

Code

K9I

One-letter code

X

Molecule name

(3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-((R,Z)-4-(hydroxymethyl)hex-2-en-2-yl)-9-methoxy-12,12-dimethyl-6-oxa-1(1,3)-benzenacyclododecaphan-5-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{R},4~{S},7~{S},9~{S},11~{S})-7-[(~{Z},4~{R})-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-3,4,11-tris(oxidanyl)-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one

Formula

C26 H40 O7

Formal charge

0

Molecular weight

464.592 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](CO)C=C(C)[CH]1C[CH](C[CH](O)C(C)(C)c2cccc(C[CH](O)[CH](O)C(=O)O1)c2)OC
SMILES OpenEye OEToolkits 2.0.7 CCC(CO)C=C(C)C1CC(CC(C(c2cccc(c2)CC(C(C(=O)O1)O)O)(C)C)O)OC
Canonical SMILES CACTVS 3.385 CC[C@@H](CO)\C=C(\C)[C@@H]1C[C@H](C[C@H](O)C(C)(C)c2cccc(C[C@@H](O)[C@H](O)C(=O)O1)c2)OC
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@@H](CO)/C=C(/C)\[C@@H]1C[C@H](C[C@@H](C(c2cccc(c2)C[C@H]([C@@H](C(=O)O1)O)O)(C)C)O)OC

IUPAC InChI

InChI=1S/C26H40O7/c1-6-17(15-27)10-16(2)22-13-20(32-5)14-23(29)26(3,4)19-9-7-8-18(11-19)12-21(28)24(30)25(31)33-22/h7-11,17,20-24,27-30H,6,12-15H2,1-5H3/b16-10-/t17-,20-,21-,22+,23+,24+/m1/s1

IUPAC InChI key

QQBSDIIBIDGOMZ-GJULWDICSA-N
K9I

wwPDB Information

Atom count

73 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-23

Last modified at

2022-11-18

Status

Released

Obsoleted

Not Assigned