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BioLiP

PDB CCD ID: FL1
Number of entries in BioLiP: 1
Chemical formula: C29 H23 N3 O7 S2
InChI: InChI=1S/C29H23N3O7S2/c30-41(37,38)20-6-1-16(2-7-20)11-12-31-29(40)32-17-3-8-21(24(13-17)28(35)36)27-22-9-4-18(33)14-25(22)39-26-15-19(34)5-10-23(26)27/h1-10,13-15,33H,11-12H2,(H,35,36)(H2,30,37,38)(H2,31,32,40)
InChIKey: ZXJGFVGTIKDQMI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N)c1ccc(cc1)CCNC(=S)Nc5ccc(C=2c4c(OC=3C=2C=CC(=O)C=3)cc(O)cc4)c(C(=O)O)c5
CACTVS 3.341N[S](=O)(=O)c1ccc(CCNC(=S)Nc2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCNC(=S)Nc2ccc(c(c2)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O)S(=O)(=O)N
Name:5-{[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONOTHIOYL]AMINO}-2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)BENZOIC ACID;
(4-SULFAMOYLPHENYLETHYLTHIOUREIDO)FLUORESCEIN
ChEMBL: CHEMBL1232755
ZINC: ZINC000102389797
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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