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BioLiP

PDB CCD ID: Q18
Number of entries in BioLiP: 1
Chemical formula: C24 H24 N2 O3
InChI: InChI=1S/C24H24N2O3/c27-21-10-9-18-23(28)22(13-16-14-25-20-8-4-3-7-17(16)20)29-24(18)19(21)15-26-11-5-1-2-6-12-26/h3-4,7-10,13-14,25,27H,1-2,5-6,11-12,15H2/b22-13-
InChIKey: IARYZBOIUVHJGF-XKZIYDEJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Oc1ccc2C(=O)C(Oc2c1CN3CCCCCC3)=Cc4c[nH]c5ccccc45
ACDLabs 12.01O=C1c4ccc(O)c(c4O/C1=C\c3c2ccccc2nc3)CN5CCCCCC5
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)/C=C\3/C(=O)c4ccc(c(c4O3)CN5CCCCCC5)O
CACTVS 3.370Oc1ccc2C(=O)C(/Oc2c1CN3CCCCCC3)=C/c4c[nH]c5ccccc45
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)C=C3C(=O)c4ccc(c(c4O3)CN5CCCCCC5)O
Name:(2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one
ChEMBL: CHEMBL2147758
ZINC: ZINC000002325006
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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