BioLiP

PDB

BioLiP

PDB CCD ID:

M1U

Number of entries in BioLiP:

Chemical formula:

C10 H17 Cl O

InChI:

InChI=1S/C10H17ClO/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1

InChIKey:

DOPWCACTFDDQSY-UTLUCORTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](Cl)C1
OpenEye OEToolkits 2.0.7	CC(=C)C1CCC(C(C1)Cl)(C)O
CACTVS 3.385	CC(=C)[CH]1CC[C](C)(O)[CH](Cl)C1
OpenEye OEToolkits 2.0.7	CC(=C)[C@@H]1CC[C@]([C@H](C1)Cl)(C)O

Name:

(1~{S},2~{S},4~{R})-2-chloranyl-1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol

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).