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BioLiP

PDB CCD ID: A1H83
Number of entries in BioLiP: 1
Chemical formula: C48 H57 N9 O8
InChI: InChI=1S/C48H57N9O8/c1-31-44(32(2)65-52-31)34-12-15-38-37(29-34)50-41(17-11-33-9-13-35(14-10-33)63-27-6-20-53(3)4)56(38)26-25-54-21-23-55(24-22-54)30-43(59)49-19-28-64-40-8-5-7-36-45(40)48(62)57(47(36)61)39-16-18-42(58)51-46(39)60/h5,7-10,12-15,29,39H,6,11,16-28,30H2,1-4H3,(H,49,59)(H,51,58,60)/t39-/m1/s1
InChIKey: XOBMVWOYBYSFGT-LDLOPFEMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCOc5cccc6c5C(=O)N(C6=O)C7CCC(=O)NC7=O)CCc8ccc(cc8)OCCCN(C)C
CACTVS 3.385CN(C)CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)NCCOc5cccc6C(=O)N([C@@H]7CCC(=O)NC7=O)C(=O)c56)c8c(C)onc8C)cc1
CACTVS 3.385CN(C)CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)NCCOc5cccc6C(=O)N([CH]7CCC(=O)NC7=O)C(=O)c56)c8c(C)onc8C)cc1
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCOc5cccc6c5C(=O)N(C6=O)[C@@H]7CCC(=O)NC7=O)CCc8ccc(cc8)OCCCN(C)C
Name:N-[2-[2-[(3R)-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethyl]-2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanamide
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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