SEQ2FUN

BioLiP

PDB CCD ID: XPK
Number of entries in BioLiP: 6
Chemical formula: C23 H35 N O2
InChI: InChI=1S/C23H35NO2/c1-15(24-4)19-7-8-20-18-6-5-16-13-17(26-14-25)9-11-22(16,2)21(18)10-12-23(19,20)3/h14-21H,5-13H2,1-3H3/t15-,16+,17+,18+,19+,20-,21+,22+,23-/m1/s1
InChIKey: YWSGHBLCVWYPMV-GNHYYDODSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]([N+]#[C-])[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC=O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC=O)C)C)[N+]#[C-]
CACTVS 3.385C[C@@H]([N+]#[C-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC=O
OpenEye OEToolkits 2.0.7CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC=O)C)C)[N+]#[C-]
ACDLabs 12.01[C-]#[N+]C(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC=O
Name:[(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},17~{R})-3-methanoyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-methylidyne-azanium
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).