BioLiP

PDB

BioLiP

PDB CCD ID:

85D

Number of entries in BioLiP:

Chemical formula:

C10 H15 Br

InChI:

InChI=1S/C10H15Br/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9H,4-6H2,1-2H3/t8-,9-/m1/s1

InChIKey:

SNAIDRDMHGKCAX-RKDXNWHRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1([C@@H]2CC=C([C@H]1C2)CBr)C
ACDLabs 12.01	C2C1C(C)(C)C(C1)C(CBr)=C2
OpenEye OEToolkits 2.0.6	CC1(C2CC=C(C1C2)CBr)C
CACTVS 3.385	CC1(C)[CH]2CC=C(CBr)[CH]1C2
CACTVS 3.385	CC1(C)[C@@H]2CC=C(CBr)[C@H]1C2

Name:

(1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

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).