BioLiP

PDB

BioLiP

PDB CCD ID:

82S

Number of entries in BioLiP:

Chemical formula:

C10 H17 Br

InChI:

InChI=1S/C10H17Br/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8-,10+/m1/s1

InChIKey:

OTOQMOVZIUGCQE-MRTMQBJTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1(C2CCC1(C(C2)Br)C)C
CACTVS 3.385	CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Br)C2
ACDLabs 12.01	C1(C2(CCC(C1)C2(C)C)C)Br
OpenEye OEToolkits 2.0.6	C[C@@]12CC[C@@H](C1(C)C)C[C@H]2Br
CACTVS 3.385	CC1(C)[CH]2CC[C]1(C)[CH](Br)C2

Name:

(1R,2R,4R)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane

ZINC:

ZINC000049942690

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).