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BioLiP

PDB CCD ID: HI0
Number of entries in BioLiP: 2
Chemical formula: C43 H45 Cl N8 O4 S2
InChI: InChI=1S/C43H45ClN8O4S2/c1-49(2)21-20-34(29-57-36-9-4-3-5-10-36)47-40-19-17-37(27-42(40)52(53)54)58(55,56)48-43-39-18-16-35(26-41(39)45-30-46-43)51-24-22-50(23-25-51)28-32-8-6-7-11-38(32)31-12-14-33(44)15-13-31/h3-19,26-27,30,34,47H,20-25,28-29H2,1-2H3,(H,45,46,48)/t34-/m1/s1
InChIKey: LLJSSTLCMHGPSB-UUWRZZSWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)Nc7ncnc6cc(N5CCN(Cc4c(c3ccc(Cl)cc3)cccc4)CC5)ccc67
OpenEye OEToolkits 1.7.0CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)Nc3c4ccc(cc4ncn3)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl
OpenEye OEToolkits 1.7.0CN(C)CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)Nc3c4ccc(cc4ncn3)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl
CACTVS 3.370CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ncnc4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7
CACTVS 3.370CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ncnc4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7
Name:(R)-N-(7-(4-((4'-chlorobiphenyl-2-yl)methyl)piperazin-1-yl)quinazolin-4-yl)-4-(4-(dimethylamino)-1-(phenylthio)butan-2-ylamino)-3-nitrobenzenesulfonamide
ChEMBL: CHEMBL1689139
ZINC: ZINC000095547354
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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