Chemical Components in the PDB

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OCW : Summary

Code

OCW

One-letter code

X

Molecule name

methyl (6~{a}~{R},7~{S},10~{a}~{R})-3,8,10~{a}-trimethoxy-1-methyl-6~{a},7,12-tris(oxidanyl)-6,10,11-tris(oxidanylidene)-7~{H}-tetracene-2-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl (6~{a}~{R},7~{S},10~{a}~{R})-3,8,10~{a}-trimethoxy-1-methyl-6~{a},7,12-tris(oxidanyl)-6,10,11-tris(oxidanylidene)-7~{H}-tetracene-2-carboxylate

Formula

C24 H22 O11

Formal charge

0

Molecular weight

486.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)c1c(C)c2c(O)c3C(=O)[C]4(OC)C(=O)C=C(OC)[CH](O)[C]4(O)C(=O)c3cc2cc1OC
SMILES OpenEye OEToolkits 2.0.7 Cc1c2c(cc3c(c2O)C(=O)C4(C(=O)C=C(C(C4(C3=O)O)O)OC)OC)cc(c1C(=O)OC)OC
Canonical SMILES CACTVS 3.385 COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(OC)C(=O)C=C(OC)[C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c2c(cc3c(c2O)C(=O)[C@@]4(C(=O)C=C([C@H]([C@@]4(C3=O)O)O)OC)OC)cc(c1C(=O)OC)OC

IUPAC InChI

InChI=1S/C24H22O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,20,26,28,31H,1-5H3/t20-,23-,24-/m1/s1

IUPAC InChI key

QSPIPUXWSNFXCK-AGILITTLSA-N
OCW

wwPDB Information

Atom count

57 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-27

Last modified at

2020-06-26

Status

Released

Obsoleted

Not Assigned