SEQ2FUN

BioLiP

PDB CCD ID: CY8
Number of entries in BioLiP: 5
Chemical formula: C27 H41 N O2
InChI: InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
InChIKey: QASFUMOKHFSJGL-LAFRSMQTSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC6CC5=CCC4C(CC3=C(C1(OC2CC(CNC2C1C)C)CCC34)C)C5(C)CC6
CACTVS 3.385C[C@@H]1CN[C@H]2[C@@H](C)[C@@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C)O[C@@H]2C1
OpenEye OEToolkits 1.7.6CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1
OpenEye OEToolkits 1.7.6C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1
CACTVS 3.385C[CH]1CN[CH]2[CH](C)[C]3(CC[CH]4[CH]5CC=C6C[CH](O)CC[C]6(C)[CH]5CC4=C3C)O[CH]2C1
Name:Cyclopamine;
(3alpha,8alpha,14beta,22S,23R)-17,23-epoxyveratraman-3-ol
ChEMBL: CHEMBL254129
ZINC: ZINC000004098868
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).