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BioLiP

PDB CCD ID: DL4
Number of entries in BioLiP: 1
Chemical formula: C27 H42 O3
InChI: InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey: PSXQJZDFWDKBIP-MNVVPKPGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
CACTVS 3.341C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 1.5.0C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
ACDLabs 10.04O=C(O)C(C)CCCC(C)C2CCC1C4C(CCC12C)C3(C(=CC(=O)CC3)CC4)C
CACTVS 3.341C[C@H](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Name:(14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid
ChEMBL: CHEMBL1232254
ZINC: ZINC000058631607
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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