BioLiP

PDB

BioLiP

PDB CCD ID:

8D3

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1=CC[C@@H]2[C@@H](C1)c3c(cc(cc3OC2(C)C)C(C)(C)CCCCCCBr)O
OpenEye OEToolkits 2.0.6	CC1=CCC2C(C1)c3c(cc(cc3OC2(C)C)C(C)(C)CCCCCCBr)O
CACTVS 3.385	CC1=CC[CH]2[CH](C1)c3c(O)cc(cc3OC2(C)C)C(C)(C)CCCCCCBr
CACTVS 3.385	CC1=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, 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).