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BioLiP

PDB CCD ID: L0K
Number of entries in BioLiP: 4
Chemical formula: C27 H26 N4 O5 S
InChI: InChI=1S/C27H26N4O5S/c1-36-25-11-10-20(37(34,35)31-14-12-18-6-2-3-7-19(18)13-15-31)16-24(25)28-26(32)17-23-21-8-4-5-9-22(21)27(33)30-29-23/h2-11,16H,12-15,17H2,1H3,(H,28,32)(H,30,33)
InChIKey: QNCBSZJYYJGVGP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5CC4
OpenEye OEToolkits 2.0.7COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(=O)(=O)N4CCc5ccccc5CC4
Name:~{N}-[2-methoxy-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
ChEMBL: CHEMBL4451178
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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