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BioLiP Library

PDB CCD ID: XCA
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/h8,16-18,21-24,28H,5-7,9-15H2,1-4H3,(H,29,30)/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey: NIQOQQMAUFLELB-KMPPVSSLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 12.01O=C(O)C(C)CCCC(C)C4CCC3C1C(C2(C(=CC1)C=C(O)CC2)C)CCC34C
OpenEye OEToolkits 1.7.6CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(=C4)O)C)C
OpenEye OEToolkits 1.7.6C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=C4)O)C)C
CACTVS 3.370C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2[CH]3CC=C4C=C(O)CC[C]4(C)[CH]3CC[C]12C
Name:(8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid;
(25S)-cholestenoic acid
ZINC: ZINC000118913120
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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