Chemical Components in the PDB

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9TQ : Summary

Code

9TQ

One-letter code

X

Molecule name

5-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamothioylamino]-2-(6-oxidanyl-3-oxidanylidene-4,9-dihydroxanthen-9-yl)benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamothioylamino]-2-(6-oxidanyl-3-oxidanylidene-4,9-dihydroxanthen-9-yl)benzoic acid

Formula

C29 H30 N2 O11 S

Formal charge

0

Molecular weight

614.62 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH](OCCNC(=S)Nc2ccc([CH]3C4=C(CC(=O)C=C4)Oc5cc(O)ccc35)c(c2)C(O)=O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1NC(=S)NCCOC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C3c4ccc(cc4OC5=C3C=CC(=O)C5)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H](OCCNC(=S)Nc2ccc([C@H]3C4=C(CC(=O)C=C4)Oc5cc(O)ccc35)c(c2)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1NC(=S)NCCO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)O)C3c4ccc(cc4OC5=C3C=CC(=O)C5)O

IUPAC InChI

InChI=1S/C29H30N2O11S/c32-12-22-24(35)25(36)26(37)28(42-22)40-8-7-30-29(43)31-13-1-4-16(19(9-13)27(38)39)23-17-5-2-14(33)10-20(17)41-21-11-15(34)3-6-18(21)23/h1-6,9-10,22-26,28,32-33,35-37H,7-8,11-12H2,(H,38,39)(H2,30,31,43)/t22-,23?,24+,25+,26-,28+/m1/s1

IUPAC InChI key

VPENXLROBWFVHN-RFDUDFTJSA-N
9TQ

wwPDB Information

Atom count

73 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-11

Last modified at

2017-09-29

Status

Released

Obsoleted

Not Assigned