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BioLiP

PDB CCD ID: FBR
Number of entries in BioLiP: 1
Chemical formula: C17 H19 Br O2
InChI: InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1
InChIKey: FTEBGBCQCYMDPH-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC12CCC(=O)C(=C1c3ccc(cc3C2)O)Br
OpenEye OEToolkits 1.5.0CCCC[C@@]12CCC(=O)C(=C1c3ccc(cc3C2)O)Br
CACTVS 3.341CCCC[C@@]12CCC(=O)C(=C1c3ccc(O)cc3C2)Br
CACTVS 3.341CCCC[C]12CCC(=O)C(=C1c3ccc(O)cc3C2)Br
ACDLabs 10.04O=C3C(Br)=C2c1c(cc(O)cc1)CC2(CCCC)CC3
Name:(9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one
ChEMBL: CHEMBL211614
DrugBank: DB07757
ZINC: ZINC000016052063
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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