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BioLiP

PDB CCD ID: GR3
Number of entries in BioLiP: 2
Chemical formula: C32 H46 O7
InChI: InChI=1S/C32H46O7/c1-18(2)14-21(35)15-20(17-33)27-24(36)16-31(6)23-8-9-25-29(4,22(23)10-13-30(27,31)5)12-11-26(39-19(3)34)32(25,7)28(37)38/h8,14,17,20,22,24-27,36H,9-13,15-16H2,1-7H3,(H,37,38)/t20-,22-,24-,25+,26+,27+,29+,30-,31+,32-/m0/s1
InChIKey: MKGUGMKLWZNKQT-DWJUSYOASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=CC(=O)C[C@@H](C=O)[C@@H]1[C@H](C[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H]([C@@]4(C)C(=O)O)OC(=O)C)C)C)C)O)C
CACTVS 3.341CC(C)=CC(=O)C[CH](C=O)[CH]1[CH](O)C[C]2(C)C3=CC[CH]4[C](C)(CC[CH](OC(C)=O)[C]4(C)C(O)=O)[CH]3CC[C]12C
ACDLabs 10.04O=C(\C=C(/C)C)CC(C=O)C4C3(CCC1C(=CCC2C1(C)CCC(OC(=O)C)C2(C(=O)O)C)C3(C)CC4O)C
OpenEye OEToolkits 1.5.0CC(=CC(=O)CC(C=O)C1C(CC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C(=O)O)OC(=O)C)C)C)C)O)C
CACTVS 3.341CC(C)=CC(=O)C[C@@H](C=O)[C@@H]1[C@@H](O)C[C@]2(C)C3=CC[C@@H]4[C@](C)(CC[C@@H](OC(C)=O)[C@@]4(C)C(O)=O)[C@H]3CC[C@@]12C
Name:3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-16-HYDROXY-4,10,13,14-TETRAMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID
ZINC: ZINC000037858498
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).
  • 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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