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BioLiP

PDB CCD ID: 60Z
Number of entries in BioLiP: 8
Chemical formula: C36 H51 N O7
InChI: InChI=1S/C36H51NO7/c1-5-28(23-27-16-10-8-11-17-27)31-19-12-7-6-9-15-24(2)32(38)26(4)30-21-20-25(3)36(42,44-30)33(39)34(40)37-22-14-13-18-29(37)35(41)43-31/h6,8-12,16-17,19,24-26,28-32,38,42H,5,7,13-15,18,20-23H2,1-4H3/b9-6+,19-12+/t24-,25-,26+,28-,29+,30+,31+,32+,36-/m1/s1
InChIKey: GXUHHYCGCXNPBU-YNPSNRGGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCC(Cc1ccccc1)C2C=CCC=CCC(C(C(C3CCC(C(O3)(C(=O)C(=O)N4CCCCC4C(=O)O2)O)C)C)O)C
ACDLabs 12.01C14(OC(C(C(C(C)CC=CCC=CC(OC(C2CCCCN2C(=O)C1=O)=O)C(Cc3ccccc3)CC)O)C)CCC4C)O
OpenEye OEToolkits 2.0.4CC[C@H](Cc1ccccc1)[C@@H]2/C=C/C/C=C/C[C@H]([C@@H]([C@H]([C@@H]3CC[C@H]([C@@](O3)(C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)O)C)C)O)C
CACTVS 3.385CC[CH](Cc1ccccc1)[CH]2OC(=O)[CH]3CCCCN3C(=O)C(=O)[C]4(O)O[CH](CC[CH]4C)[CH](C)[CH](O)[CH](C)CC=CCC=C2
CACTVS 3.385CC[C@H](Cc1ccccc1)[C@H]\2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@@H](CC[C@H]4C)[C@H](C)[C@@H](O)[C@H](C)C\C=C\C/C=C\2
Name:(3R,4E,7E,10R,11S,12R,13S,16R,17R,24aS)-11,17-dihydroxy-10,12,16-trimethyl-3-[(2R)-1-phenylbutan-2-yl]-6,9,10,11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-3H-13,17-epoxypyrido[2,1-c][1,4]oxazacyclohenicosine-1,18,19(21H)-trione
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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