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BioLiP

PDB CCD ID: S6L
Number of entries in BioLiP: 1
Chemical formula: C24 H21 N5 O2
InChI: InChI=1S/C24H21N5O2/c25-13-21-20-12-19(31-18-8-6-17(7-9-18)28-23(30)14-26)10-11-22(20)29(24(21)27)15-16-4-2-1-3-5-16/h1-12H,14-15,26-27H2,(H,28,30)
InChIKey: RVTAACJVJXEMFR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cn2c3ccc(cc3c(c2N)C#N)Oc4ccc(cc4)NC(=O)CN
Name:2-amino-N-[4-(2-amino-1-benzyl-3-cyano-indol-5-yl)oxyphenyl]acetamide
ChEMBL: CHEMBL3422658
ZINC: ZINC000231375033
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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