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BioLiP

PDB CCD ID: 8O4
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N3 O3 S
InChI: InChI=1S/C21H23N3O3S/c1-23-11-17-16-7-14(12-28(2,26)27)5-6-18(16)24(9-13-3-4-13)10-15-8-22-20(19(15)17)21(23)25/h5-8,11,13,22H,3-4,9-10,12H2,1-2H3
InChIKey: AGRVPCMMHQFJTH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c5c3c4c(C(N(C=C4c1cc(CS(C)(=O)=O)ccc1N(CC2CC2)C3)C)=O)n5
OpenEye OEToolkits 2.0.6CN1C=C2c3cc(ccc3N(Cc4c2c([nH]c4)C1=O)CC5CC5)CS(=O)(=O)C
CACTVS 3.385CN1C=C2c3cc(C[S](C)(=O)=O)ccc3N(CC4CC4)Cc5c[nH]c(C1=O)c25
Name:7-(cyclopropylmethyl)-2-methyl-10-[(methylsulfonyl)methyl]-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one
ChEMBL: CHEMBL4212062
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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