BioLiP

PDB

BioLiP

PDB CCD ID:

FBR

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCC12CCC(=O)C(=C1c3ccc(cc3C2)O)Br
OpenEye OEToolkits 1.5.0	CCCC[C@@]12CCC(=O)C(=C1c3ccc(cc3C2)O)Br
CACTVS 3.341	CCCC[C@@]12CCC(=O)C(=C1c3ccc(O)cc3C2)Br
CACTVS 3.341	CCCC[C]12CCC(=O)C(=C1c3ccc(O)cc3C2)Br
ACDLabs 10.04	O=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, Lydia 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).