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BioLiP

PDB CCD ID: 24E
Number of entries in BioLiP: 1
Chemical formula: C22 H15 N O3 S
InChI: InChI=1S/C22H15NO3S/c24-14-9-7-13(8-10-14)12-16-22-19(20(23-16)18-6-3-11-27-18)21(25)15-4-1-2-5-17(15)26-22/h1-11,23-24H,12H2
InChIKey: GPIHPADNHDARBD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1c4c(Oc2ccccc12)c(nc4c3sccc3)Cc5ccc(O)cc5
CACTVS 3.385Oc1ccc(Cc2[nH]c(c3sccc3)c4C(=O)c5ccccc5Oc24)cc1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)c3c(c([nH]c3c4cccs4)Cc5ccc(cc5)O)O2
Name:3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one
ChEMBL: CHEMBL4210889
ZINC: ZINC000098208089
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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