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BioLiP Library

PDB CCD ID: BCJ
Number of entries in BioLiP: 2
Chemical formula: C34 H49 F3 N6 O5 S2
InChI: InChI=1S/C34H49F3N6O5S2/c1-23-5-10-39(11-6-23)15-16-49-31-17-24(3-4-29(31)34(35,36)37)33-28-22-41(50(2,47)48)14-9-30(28)43(38-33)21-27(45)19-40-12-7-25(8-13-40)42-20-26(44)18-32(42)46/h3-4,17,23,25-27,44-45H,5-16,18-22H2,1-2H3/t26-,27-/m0/s1
InChIKey: CKJQVJQFVFWPOY-SVBPBHIXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CCN(CC1)CCSc2cc(ccc2C(F)(F)F)c3c4c(n(n3)C[C@H](CN5CCC(CC5)N6C[C@H](CC6=O)O)O)CCN(C4)S(=O)(=O)C
CACTVS 3.385C[C@@H]1CCN(CCSc2cc(ccc2C(F)(F)F)c3nn(C[C@@H](O)CN4CC[C@H](CC4)N5C[C@@H](O)CC5=O)c6CCN(Cc36)[S](C)(=O)=O)CC1
OpenEye OEToolkits 2.0.6CC1CCN(CC1)CCSc2cc(ccc2C(F)(F)F)c3c4c(n(n3)CC(CN5CCC(CC5)N6CC(CC6=O)O)O)CCN(C4)S(=O)(=O)C
CACTVS 3.385C[CH]1CCN(CCSc2cc(ccc2C(F)(F)F)c3nn(C[CH](O)CN4CC[CH](CC4)N5C[CH](O)CC5=O)c6CCN(Cc36)[S](C)(=O)=O)CC1
Name:
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)(download the PDF file).
  • 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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