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BioLiP

PDB CCD ID: 1Y1
Number of entries in BioLiP: 2
Chemical formula: C48 H52 Cl N7 O8 S
InChI: InChI=1S/C48H52ClN7O8S/c1-53(2)24-27-63-46-5-3-4-40(34-6-8-36(49)9-7-34)42(46)32-54-20-22-55(23-21-54)37-10-13-41(47(29-37)64-38-11-14-43-35(28-38)16-19-50-43)48(57)52-65(60,61)39-12-15-44(45(30-39)56(58)59)51-31-33-17-25-62-26-18-33/h3-16,19,28-30,33,50-51H,17-18,20-27,31-32H2,1-2H3,(H,52,57)
InChIKey: OEPSXIVYHBPSCA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(c(c3)Oc4ccc5c(c4)cc[nH]5)C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NCC7CCOCC7)c8ccc(cc8)Cl
CACTVS 3.385CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(C(=O)N[S](=O)(=O)c4ccc(NCC5CCOCC5)c(c4)[N+]([O-])=O)c(Oc6ccc7[nH]ccc7c6)c3)c8ccc(Cl)cc8
ACDLabs 12.01Clc1ccc(cc1)c2cccc(OCCN(C)C)c2CN8CCN(c5ccc(c(Oc4cc3ccnc3cc4)c5)C(=O)NS(=O)(=O)c7ccc(NCC6CCOCC6)c([N+]([O-])=O)c7)CC8
Name:4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)benzamide
ChEMBL: CHEMBL3794549
ZINC: ZINC000150339993
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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