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BioLiP

PDB CCD ID: 23R
Number of entries in BioLiP: 1
Chemical formula: C29 H46 O4
InChI: InChI=1S/C29H46O4/c1-18-22(14-24(30)19(2)26(18)31)10-9-21-8-7-13-28(5)23(21)11-12-25(28)29(6)16-20(17-33-29)15-27(3,4)32/h9-10,19-20,23-26,30-32H,1,7-8,11-17H2,2-6H3/b21-9+,22-10-/t19-,20+,23-,24+,25-,26+,28-,29-/m0/s1
InChIKey: CDTXSCLKUNDXBZ-MWPSFRNWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]1[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@]4(C[C@H](CO4)CC(C)(C)O)C)C)/C(=C)[C@H]1O)O
CACTVS 3.341C[CH]1[CH](O)CC(=CC=C2CCC[C]3(C)[CH]2CC[CH]3[C]4(C)C[CH](CO4)CC(C)(C)O)C(=C)[CH]1O
OpenEye OEToolkits 1.5.0CC1C(CC(=CC=C2CCCC3(C2CCC3C4(CC(CO4)CC(C)(C)O)C)C)C(=C)C1O)O
CACTVS 3.341C[C@H]1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@]4(C)C[C@H](CO4)CC(C)(C)O)/C(=C)[C@H]1O
ACDLabs 10.04OC(CC1CC(OC1)(C)C4CCC3\C(=C\C=C2/C(=C)C(O)C(C)C(O)C2)CCCC34C)(C)C
Name:(1S,2S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol
ZINC: ZINC000058632696
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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