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BioLiP

PDB CCD ID: ERG
Number of entries in BioLiP: 171
Chemical formula: C28 H44 O
InChI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
InChIKey: DNVPQKQSNYMLRS-APGDWVJJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
CACTVS 3.341CC(C)[CH](C)C=C[CH](C)[CH]1CC[CH]2C3=CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
ACDLabs 10.04OC4CCC3(C(=CC=C1C3CCC2(C(C(/C=C/C(C)C(C)C)C)CCC12)C)C4)C
Name:ERGOSTEROL
ChEMBL: CHEMBL1232562
DrugBank: DB04038
ZINC: ZINC000004084618
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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