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BioLiP

PDB CCD ID: 2N2
Number of entries in BioLiP: 0
Chemical formula: C27 H26 N2 O7 S
InChI: InChI=1S/C27H26N2O7S/c30-16-6-9-19-22(13-16)36-23-14-17(31)7-10-20(23)25(19)18-8-5-15(12-21(18)26(34)35)29-27(37)28-11-3-1-2-4-24(32)33/h5-10,12-14,25,30-31H,1-4,11H2,(H,32,33)(H,34,35)(H2,28,29,37)
InChIKey: RDYFZBSVNLLBMW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCCCCNC(=S)Nc1ccc(C2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1NC(=S)NCCCCCC(=O)O)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O
ACDLabs 12.01O=CCCCCCNC(=S)Nc1ccc(c(C(=O)O)c1)C3c4c(Oc2c3ccc(O)c2)cc(O)cc4
Name:2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid
ZINC: ZINC000098208211
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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