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BioLiP

PDB CCD ID: 8NV
Number of entries in BioLiP: 1
Chemical formula: C22 H25 N3 O3 S
InChI: InChI=1S/C22H25N3O3S/c1-13(2)29(27,28)16-6-7-19-17(8-16)18-12-24(3)22(26)21-20(18)15(9-23-21)11-25(19)10-14-4-5-14/h6-9,12-14,23H,4-5,10-11H2,1-3H3
InChIKey: AVGPVHNCVRTZSA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c5c3c4c(C(N(C)C=C4c1c(ccc(c1)S(C(C)C)(=O)=O)N(CC2CC2)C3)=O)n5
OpenEye OEToolkits 2.0.6CC(C)S(=O)(=O)c1ccc2c(c1)C3=CN(C(=O)c4c3c(c[nH]4)CN2CC5CC5)C
CACTVS 3.385CC(C)[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c[nH]c5C(=O)N(C)C=C(c2c1)c45
Name:7-(cyclopropylmethyl)-2-methyl-10-[(propan-2-yl)sulfonyl]-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one
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)(download the PDF file).
  • 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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