BioLiP

PDB

BioLiP

PDB CCD ID:

92Y

Number of entries in BioLiP:

Chemical formula:

C16 H23 N O

InChI:

InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12-,14-,15-,16+/m0/s1

InChIKey:

HGNFUCJMHJYHIN-QCEMKRCNSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1cccc(c1)C32C(O)C(C(CC2)C3)CN(C)C
OpenEye OEToolkits 2.0.6	CN(C)CC1C2CCC(C2)(C1O)c3ccccc3
CACTVS 3.385 OpenEye OEToolkits 2.0.6	CN(C)C[C@H]1[C@H]2CC[C@](C2)([C@H]1O)c3ccccc3
CACTVS 3.385	CN(C)C[CH]1[CH]2CC[C](C2)([CH]1O)c3ccccc3

Name:

(1R,2S,3R,4S)-3-[(dimethylamino)methyl]-1-phenylbicyclo[2.2.1]heptan-2-ol

ChEMBL:

CHEMBL5181544

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).