SEQ2FUN

BioLiP

PDB CCD ID: BNC
Number of entries in BioLiP: 1
Chemical formula: C23 H40 O3
InChI: InChI=1S/C23H40O3/c1-5-13(2)16-6-7-17-21-18(12-20(26)23(16,17)4)22(3)9-8-15(24)10-14(22)11-19(21)25/h13-21,24-26H,5-12H2,1-4H3/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1
InChIKey: HOGZQSSVBGJUMW-ZTSBSJDLSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04OC1CCC2(C)C4C(C(O)CC2C1)C3CCC(C(C)CC)C3(C)C(O)C4
OpenEye OEToolkits 1.5.0CCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
CACTVS 3.341CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
OpenEye OEToolkits 1.5.0CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
CACTVS 3.341CC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
Name:5-BETA-24-NOR-CHOLANE-3(ALPHA),7(ALPHA),12(ALPHA)-TRIOL
ZINC: ZINC000118925234
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).