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BioLiP

PDB CCD ID: Y4N
Number of entries in BioLiP: 1
Chemical formula: C25 H28 Cl2 N6 O5 S
InChI: InChI=1S/C25H28Cl2N6O5S/c26-20-5-3-17(12-21(20)27)14-29-23(34)15-33-16-30-22-6-4-18(13-19(22)25(33)36)31-7-9-32(10-8-31)24(35)2-1-11-39(28,37)38/h3-6,12-13,16H,1-2,7-11,14-15H2,(H,29,34)(H2,28,37,38)
InChIKey: PYOCFAOKLJFTGQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(=O)CCCS(=O)(=O)N)Cl)Cl
CACTVS 3.385N[S](=O)(=O)CCCC(=O)N1CCN(CC1)c2ccc3N=CN(CC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)c3c2
ACDLabs 12.01O=C(CCCS(N)(=O)=O)N1CCN(CC1)c1cc2C(=O)N(CC(=O)NCc3ccc(Cl)c(Cl)c3)C=Nc2cc1
Name:N-[(3,4-dichlorophenyl)methyl]-2-{4-oxo-6-[4-(4-sulfamoylbutanoyl)piperazin-1-yl]quinazolin-3(4H)-yl}acetamide
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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