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BioLiP

PDB CCD ID: A1LXL
Number of entries in BioLiP: 5
Chemical formula: C29 H50 O
InChI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m0/s1
InChIKey: KZJWDPNRJALLNS-USLLMGQYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@H](CC[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)O)C)C)C(C)C
CACTVS 3.385CC[CH](CC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C)C(C)C
CACTVS 3.385CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C)C(C)C
OpenEye OEToolkits 2.0.7CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
Name:(3~{R},8~{R},9~{R},10~{S},13~{S},14~{R},17~{S})-17-[(2~{S},5~{R})-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol;
(3~{R},8~{R},9~{R},10~{S},13~{S},14~{R},17~{S})-17-[(2~{S},5~{R})-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
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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