Chemical Components in the PDB

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9CF : Summary

Code

9CF

One-letter code

X

Molecule name

(3S)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one
OpenEye OEToolkits 2.0.6 (3~{S})-3-[[(2~{R},6~{R})-6-methyloxan-2-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

Formula

C16 H20 O5

Formal charge

0

Molecular weight

292.327 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C(OC(CC1)C)CC2OC(=O)c3c(cc(cc3C2)O)O
SMILES CACTVS 3.385 C[CH]1CCC[CH](C[CH]2Cc3cc(O)cc(O)c3C(=O)O2)O1
SMILES OpenEye OEToolkits 2.0.6 CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O
Canonical SMILES CACTVS 3.385 C[C@@H]1CCC[C@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1CCC[C@@H](O1)C[C@@H]2Cc3cc(cc(c3C(=O)O2)O)O

IUPAC InChI

InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12-,13+/m1/s1

IUPAC InChI key

WOMKDMUZNBFXKG-WQAKAFBOSA-N
9CF

wwPDB Information

Atom count

41 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-14

Last modified at

2018-06-22

Status

Released

Obsoleted

Not Assigned