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BioLiP

PDB CCD ID: HOL
Number of entries in BioLiP: 0
Chemical formula: C36 H62 N O9 P
InChI: InChI=1S/C36H62NO9P/c1-23(2)8-6-9-24(3)28-12-13-29-27-11-10-25-20-26(14-16-35(25,4)30(27)15-17-36(28,29)5)45-34(39)37-18-7-19-43-33-21-31(38)32(46-33)22-44-47(40,41)42/h10,23-24,26-33,38H,6-9,11-22H2,1-5H3,(H,37,39)(H2,40,41,42)/t24-,26+,27+,28-,29+,30+,31+,32-,33+,35+,36-/m1/s1
InChIKey: DLOGQQLENLVKDG-ROZGVMSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCCO[C@@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)NCCCO[C@@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCCOC5CC(C(O5)COP(=O)(O)O)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)NCCCO[CH]5C[CH](O)[CH](CO[P](O)(O)=O)O5
ACDLabs 10.04O=P(O)(O)OCC5OC(OCCCNC(=O)OC3CC2=CCC1C4CCC(C(C)CCCC(C)C)C4(C)CCC1C2(C)CC3)CC5O
Name:ALPHA-CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-ALPHA-D-GLYCERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE
ZINC: ZINC000098209008
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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