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BioLiP

PDB CCD ID: 5WQ
Number of entries in BioLiP: 1
Chemical formula: C43 H64 N4 O11
InChI: InChI=1S/C43H64N4O11/c1-11-56-41-28(7)38(51)33-31-21-30(22-44-47-18-16-46(9)17-19-47)35(39(33)52)45-42(53)24(3)14-12-13-23(2)36(49)26(5)37(50)27(6)40(58-29(8)48)25(4)32(55-10)15-20-57-43(54)34(31)41/h12-13,15,20-21,23-27,32,37,40,43-44,50-52,54H,11,14,16-19,22H2,1-10H3,(H,45,53)/b13-12+,20-15-/t23-,24+,25-,26+,27+,32-,37-,40-,43-/m1/s1
InChIKey: GKIQTWBZJKGLKG-FVKVYWJVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCOc1c(c(c2c3c1C(OC=CC(C(C(C(C(C(C(=O)C(C=CCC(C(=O)Nc(c2O)c(c3)CNN4CCN(CC4)C)C)C)C)O)C)OC(=O)C)C)OC)O)O)C
OpenEye OEToolkits 2.0.4CCOc1c(c(c2c3c1[C@@H](O/C=C\[C@H]([C@H]([C@H]([C@H]([C@@H]([C@H](C(=O)[C@@H](/C=C/C[C@@H](C(=O)Nc(c2O)c(c3)CNN4CCN(CC4)C)C)C)C)O)C)OC(=O)C)C)OC)O)O)C
CACTVS 3.385CCOc1c(C)c(O)c2c(O)c3NC(=O)[C@@H](C)C/C=C/[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](OC)\C=C/O[C@@H](O)c1c2cc3CNN4CCN(C)CC4
CACTVS 3.385CCOc1c(C)c(O)c2c(O)c3NC(=O)[CH](C)CC=C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](OC)C=CO[CH](O)c1c2cc3CNN4CCN(C)CC4
Name:Rifampin
ZINC: ZINC000263620464
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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