Chemical Components in the PDB

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ZCT : Summary

Code

ZCT

One-letter code

X

Molecule name

2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acid
OpenEye OEToolkits 1.5.0 2-[(1R,3S)-8-[(1R,3S)-3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]ethanoic acid

Formula

C32 H26 O14

Formal charge

0

Molecular weight

634.54 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC6OC(C5=C(C(=O)c4c(O)cc(c2cc(O)c1C(=O)C3=C(C(=O)c1c2O)C(OC(C3)CC(=O)O)C)c(O)c4C5=O)C6)C
SMILES CACTVS 3.341 C[CH]1O[CH](CC(O)=O)CC2=C1C(=O)c3c(O)c(cc(O)c3C2=O)c4cc(O)c5C(=O)C6=C([CH](C)O[CH](CC(O)=O)C6)C(=O)c5c4O
SMILES OpenEye OEToolkits 1.5.0 CC1C2=C(CC(O1)CC(=O)O)C(=O)c3c(cc(c(c3C2=O)O)c4cc(c5c(c4O)C(=O)C6=C(C5=O)CC(OC6C)CC(=O)O)O)O
Canonical SMILES CACTVS 3.341 C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)c3c(O)c(cc(O)c3C2=O)c4cc(O)c5C(=O)C6=C([C@@H](C)O[C@H](CC(O)=O)C6)C(=O)c5c4O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)C(=O)c3c(cc(c(c3C2=O)O)c4cc(c5c(c4O)C(=O)C6=C(C5=O)C[C@H](O[C@@H]6C)CC(=O)O)O)O

IUPAC InChI

InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1

IUPAC InChI key

VTIKDEXOEJDMJP-WYUUTHIRSA-N
ZCT

wwPDB Information

Atom count

72 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned