SEQ2FUN

BioLiP

PDB CCD ID: A1CJG
Number of entries in BioLiP: 4
Chemical formula: C27 H40 O4
InChI: InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22-,23-,25-,26-,27-/m1/s1
InChIKey: DOMWKUIIPQCAJU-HZQFOQKQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCC(=O)O[C@]1(CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C)C(C)=O
OpenEye OEToolkits 3.1.0.0CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)C
OpenEye OEToolkits 3.1.0.0CCCCCC(=O)O[C@]1(CC[C@H]2[C@]1(CC[C@@H]3[C@H]2CCC4=CC(=O)CC[C@@]34C)C)C(=O)C
ACDLabs 14.52CC(=O)C1(OC(=O)CCCCC)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
CACTVS 3.385CCCCCC(=O)O[C]1(CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(C)=O
Name:[(8~{R},9~{R},10~{S},13~{R},14~{R},17~{S})-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] hexanoate
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).