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BioLiP Library

PDB CCD ID: 98H
Number of entries in BioLiP: 4
Chemical formula: C30 H46 O3
InChI: InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24,31H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1
InChIKey: SDAWCNCFVWQZDP-GOUGDUPLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
CACTVS 3.385C[CH](CCC=C(C)CO)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C)CCC(=O)C(C)(C)[CH]4CC3=O
OpenEye OEToolkits 2.0.6CC(CCC=C(C)CO)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C
CACTVS 3.385C[C@H](CC\C=C(C)\CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC3=O
Name:(5R,10S,13R,14R,17R)-17-((R,E)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7(4H)-dione
ChEMBL: CHEMBL457601
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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