Chemical Components in the PDB

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RDC : Summary

Code

RDC

One-letter code

X

Molecule name

RADICICOL

Synonyms

MONORDEN

Systematic names

ProgramVersionName
ACDLabs 10.04 (1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione

Formula

C18 H17 Cl O6

Formal charge

0

Molecular weight

364.777 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2C=CC=CC3OC3CC(OC(=O)c1c(O)cc(O)c(Cl)c1C2)C
SMILES CACTVS 3.341 C[CH]1C[CH]2O[CH]2C=CC=CC(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1
SMILES OpenEye OEToolkits 1.5.0 CC1CC2C(O2)C=CC=CC(=O)Cc3c(c(cc(c3Cl)O)O)C(=O)O1
Canonical SMILES CACTVS 3.341 C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1C[C@@H]2[C@H](O2)\C=C/C=C/C(=O)Cc3c(c(cc(c3Cl)O)O)C(=O)O1

IUPAC InChI

InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1

IUPAC InChI key

WYZWZEOGROVVHK-GTMNPGAYSA-N
RDC

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned