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BioLiP

PDB CCD ID: CHC
Number of entries in BioLiP: 3
Chemical formula: C26 H44 O4
InChI: InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]4(C)CC[C@@H](O)C[C@@H]14
OpenEye OEToolkits 1.5.0CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O
CACTVS 3.341CC[CH]1[CH](O)[CH]2[CH]3CC[CH]([CH](C)CCC(O)=O)[C]3(C)CC[CH]2[C]4(C)CC[CH](O)C[CH]14
ACDLabs 10.04O=C(O)CCC(C4C3(C(C1C(C2(C(C(CC)C1O)CC(O)CC2)C)CC3)CC4)C)C
OpenEye OEToolkits 1.5.0CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
Name:6-ETHYL-CHENODEOXYCHOLIC ACID
ChEMBL: CHEMBL566315
DrugBank: DB05990
ZINC: ZINC000014164617
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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