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BioLiP

PDB CCD ID: 29J
Number of entries in BioLiP: 3
Chemical formula: C16 H25 N O2
InChI: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/t15-/m0/s1
InChIKey: KYYIDSXMWOZKMP-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC2(C(c1ccc(O)cc1)CN(C)C)CCCCC2
OpenEye OEToolkits 1.7.6CN(C)C[C@@H](c1ccc(cc1)O)C2(CCCCC2)O
OpenEye OEToolkits 1.7.6CN(C)CC(c1ccc(cc1)O)C2(CCCCC2)O
CACTVS 3.385CN(C)C[C@@H](c1ccc(O)cc1)C2(O)CCCCC2
CACTVS 3.385CN(C)C[CH](c1ccc(O)cc1)C2(O)CCCCC2
Name:4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
ZINC: ZINC000002525885
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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