Chemical Components in the PDB

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9TP : Summary

Code

9TP

One-letter code

X

Molecule name

(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-(thiophen-2-ylmethylidene)-beta-D-glucopyranoside

Synonyms

Teniposide

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-(thiophen-2-ylmethylidene)-beta-D-glucopyranoside
OpenEye OEToolkits 1.7.6 (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-bis(oxidanyl)-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

Formula

C32 H32 O13 S

Formal charge

0

Molecular weight

656.654 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1OCC8C1C(c2cc(OC)c(O)c(OC)c2)c4cc3OCOc3cc4C8OC6OC5COC(OC5C(O)C6O)c7sccc7
SMILES CACTVS 3.385 COc1cc(cc(OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](O[CH]4O[CH]5CO[CH](O[CH]5[CH](O)[CH]4O)c6sccc6)c7cc8OCOc8cc27
SMILES OpenEye OEToolkits 1.7.6 COc1cc(cc(c1O)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)OC6C(C(C7C(O6)COC(O7)c8cccs8)O)O)OCO4
Canonical SMILES CACTVS 3.385 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@H](O[C@H]5[C@H](O)[C@H]4O)c6sccc6)c7cc8OCOc8cc27
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)CO[C@H](O7)c8cccs8)O)O)OCO4

IUPAC InChI

InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1

IUPAC InChI key

NRUKOCRGYNPUPR-QBPJDGROSA-N
9TP

wwPDB Information

Atom count

78 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-01

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned