2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid (Q27453116)

2-(3,6-Dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid (English)

19 October 2016

chemical formula

C₂₇H₂₆N₂O₆S

1 reference

stated in

RCSB protein data bank

PDB ligand ID

2N2

16 February 2021

canonical SMILES

C1=CC(=C(C=C1NC(=S)NCCCCCC=O)C(=O)O)C2C3=CC=C(C=C3OC4=C2C=CC(=C4)O)O

1 reference

2-(3,6-Dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid (English)

InChI=1S/C27H26N2O6S/c30-12-4-2-1-3-11-28-27(36)29-16-5-8-19(22(13-16)26(33)34)25-20-9-6-17(31)14-23(20)35-24-15-18(32)7-10-21(24)25/h5-10,12-15,25,31-32H,1-4,11H2,(H,33,34)(H2,28,29,36)

19 October 2016

Identifiers

InChI

1 reference

2-(3,6-Dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid (English)

BBKNOHCKQNGHOL-UHFFFAOYSA-N

19 October 2016

InChIKey

1 reference

2-(3,6-Dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid (English)

19 October 2016

1 reference

2-(3,6-Dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid (English)

19 October 2016

1 reference

RCSB PDB - 2N2 Ligand Summary Page (English)

stated in

RCSB protein data bank

https://www.rcsb.org/ligand/2N2

22 February 2021

reference URL

1 reference

0 references

1 reference

4NB3 (English)