SEQ2FUN

BioLiP

PDB CCD ID: WQR
Number of entries in BioLiP: 2
Chemical formula: C30 H48 O2
InChI: InChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1
InChIKey: PGGIMLIQOHYFIS-PUXRVUTHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C=O
CACTVS 3.385C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3
OpenEye OEToolkits 2.0.7C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C=O
ACDLabs 12.01C/C(C)=C\CCC(C)C1CCC2(C=O)C=3CCC4C(C)(CCC(O)C4(C)C)C=3CCC12C
CACTVS 3.385C[CH](CCC=C(C)C)[CH]1CC[C]2(C=O)C3=C(CC[C]12C)[C]4(C)CC[CH](O)C(C)(C)[CH]4CC3
Name:3beta-hydroxy-10alpha,13alpha-lanosta-8,24-dien-30-al
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).