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BioLiP

PDB CCD ID: VB3
Number of entries in BioLiP: 2
Chemical formula: C16 H25 N O
InChI: InChI=1S/C16H25NO/c1-13(11-14-7-3-2-4-8-14)17-12-15-9-5-6-10-16(15)18/h5-6,9-10,13-14,17-18H,2-4,7-8,11-12H2,1H3/t13-/m0/s1
InChIKey: IRWBEPDMVHOCPD-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(NCc1ccccc1O)CC2CCCCC2
OpenEye OEToolkits 2.0.7CC(CC1CCCCC1)NCc2ccccc2O
CACTVS 3.385C[CH](CC1CCCCC1)NCc2ccccc2O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C[C@@H](CC1CCCCC1)NCc2ccccc2O
Name:2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol
ChEMBL: CHEMBL524233
ZINC: ZINC000034875345
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).
  • 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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