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BioLiP

PDB CCD ID: 1E9
Number of entries in BioLiP: 1
Chemical formula: C42 H44 Cl N7 O6 S3
InChI: InChI=1S/C42H44ClN7O6S3/c1-47(2)21-20-33(29-57-35-9-4-3-5-10-35)44-39-19-17-36(27-40(39)50(51)52)58(53,54)45-42-38-18-16-34(26-41(38)59(55,56)46-42)49-24-22-48(23-25-49)28-31-8-6-7-11-37(31)30-12-14-32(43)15-13-30/h3-19,26-27,33,44H,20-25,28-29H2,1-2H3,(H,45,46)/t33-/m1/s1
InChIKey: IXACTXFUQMBZJI-MGBGTMOVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC3=N[S](=O)(=O)c4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7
OpenEye OEToolkits 1.7.6CN(C)CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC3=NS(=O)(=O)c4c3ccc(c4)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl
ACDLabs 12.01Clc1ccc(cc1)c2ccccc2CN7CCN(c3ccc4c(c3)S(=O)(=O)N=C4NS(=O)(=O)c6cc([N+]([O-])=O)c(NC(CCN(C)C)CSc5ccccc5)cc6)CC7
CACTVS 3.370CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC3=N[S](=O)(=O)c4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7
OpenEye OEToolkits 1.7.6CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC3=NS(=O)(=O)c4c3ccc(c4)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl
Name:N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide
ChEMBL: CHEMBL2322027
ZINC: ZINC000150339772
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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