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BioLiP

PDB CCD ID: 5TW
Number of entries in BioLiP: 2
Chemical formula: C43 H66 N7 O18 P3 S
InChI: InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t23-,26-,27+,28-,29-,30?,33?,34?,35?,39?,42-,43+/m0/s1
InChIKey: CJJBDUCNUMWUJX-OFYMOSBZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)OP(=O)(O)O)O
CACTVS 3.385C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC5OC(C(O)C5O[P](O)(O)=O)n6cnc7c(N)ncnc67
CACTVS 3.385C[CH]([CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC5OC(C(O)C5O[P](O)(O)=O)n6cnc7c(N)ncnc67
OpenEye OEToolkits 2.0.4C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@H](O5)n6cnc7c6ncnc7N)O)OP(=O)(O)O)O
Name:3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA
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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