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BioLiP

PDB CCD ID: 8D3
Number of entries in BioLiP: 1
Chemical formula: C25 H37 Br O2
InChI: InChI=1S/C25H37BrO2/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)28-25(20,4)5)24(2,3)12-8-6-7-9-13-26/h10,15-16,19-20,27H,6-9,11-14H2,1-5H3/t19-,20-/m1/s1
InChIKey: SZDVFUZKFPGYEK-WOJBJXKFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=CC[C@@H]2[C@@H](C1)c3c(cc(cc3OC2(C)C)C(C)(C)CCCCCCBr)O
OpenEye OEToolkits 2.0.6CC1=CCC2C(C1)c3c(cc(cc3OC2(C)C)C(C)(C)CCCCCCBr)O
CACTVS 3.385CC1=CC[CH]2[CH](C1)c3c(O)cc(cc3OC2(C)C)C(C)(C)CCCCCCBr
CACTVS 3.385CC1=CC[C@@H]2[C@@H](C1)c3c(O)cc(cc3OC2(C)C)C(C)(C)CCCCCCBr
Name:(6aR,10aR)-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
ChEMBL: CHEMBL1683648
ZINC: ZINC000066098549
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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