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BioLiP

PDB CCD ID: TZT
Number of entries in BioLiP: 2
Chemical formula: C39 H67 N5 O6
InChI: InChI=1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28+,30+,31+,33+,34+,35+,36-/m1/s1
InChIKey: DZMVCVHATYROOS-NRDHIEEJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NCCc2ccccc2)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C
CACTVS 3.341CC[C@@H](C)[C@@H]([C@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@H](C)C(=O)NCCc2ccccc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
ACDLabs 10.04O=C(N2C(C(OC)C(C(=O)NCCc1ccccc1)C)CCC2)CC(OC)C(N(C(=O)C(NC(=O)C(N(C)C)C(C)C)C(C)C)C)C(C)CC
CACTVS 3.341CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)NCCc2ccccc2)OC)N(C)C(=O)[CH](NC(=O)[CH](C(C)C)N(C)C)C(C)C
OpenEye OEToolkits 1.5.0CC[C@@H](C)[C@@H]([C@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C)C(=O)NCCc2ccccc2)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C
Name:SOBLIDOTIN;
TZT-1027
ZINC: ZINC000058638831
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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