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BioLiP

PDB CCD ID: Q5N
Number of entries in BioLiP: 1
Chemical formula: C41 H47 F N10 O12
InChI: InChI=1S/C41H47FN10O12/c1-24(53)44-20-27-22-52(41(62)64-27)26-11-12-32(30(42)18-26)49-14-16-50(17-15-49)40(61)63-23-51-21-25(47-48-51)19-45-39(60)31(46-38(59)29-7-5-10-34(55)36(29)57)8-2-3-13-43-37(58)28-6-4-9-33(54)35(28)56/h4-7,9-12,18,21,27,31,54-57H,2-3,8,13-17,19-20,22-23H2,1H3,(H,43,58)(H,44,53)(H,45,60)(H,46,59)/t27?,31-/m0/s1
InChIKey: AFDBLYUYBQJNFF-BDTAHNRFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(CNC(=O)[C@H](CCCCNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2
OpenEye OEToolkits 2.0.7CC(=O)NC[C@@H]1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(CC3)C(=O)OCn4cc(nn4)CNC(=O)[C@H](CCCCNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(c6O)O
OpenEye OEToolkits 2.0.7CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(CC3)C(=O)OCn4cc(nn4)CNC(=O)C(CCCCNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(c6O)O
CACTVS 3.385CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(CNC(=O)[CH](CCCCNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2
Name:BCV-L6;
[4-[[[(2~{S})-2,6-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{R})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate
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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