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BioLiP

PDB CCD ID: H0W
Number of entries in BioLiP: 1
Chemical formula: C40 H37 Cl2 N7 O3
InChI: InChI=1S/C40H37Cl2N7O3/c1-25(26-10-12-28(41)13-11-26)49-24-44-35(27-7-3-2-4-8-27)37(49)34-31-15-14-29(42)23-33(31)45-36(34)39(50)46-32-9-5-18-43-38(32)47-20-16-30(17-21-47)48-19-6-22-52-40(48)51/h2-5,7-15,18,23-25,30,45H,6,16-17,19-22H2,1H3,(H,46,50)/t25-/m0/s1
InChIKey: PEGKHNWZGSKUJH-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)Cl)c8ccccc8
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc(cc1)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)Cl)c8ccccc8
CACTVS 3.385C[CH](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)c8ccc(Cl)cc8
CACTVS 3.385C[C@H](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)c8ccc(Cl)cc8
Name:6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-1~{H}-indole-2-carboxamide
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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