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BioLiP

PDB CCD ID: B0J
Number of entries in BioLiP: 1
Chemical formula: C14 H21 N O2
InChI: InChI=1S/C14H21NO2/c1-14(2)9-12(7-8-17-14)15-10-11-3-5-13(16)6-4-11/h3-6,12,15-16H,7-10H2,1-2H3/t12-/m0/s1
InChIKey: PVWMKLSLRANGDD-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(C[C@H](CCO1)NCc2ccc(cc2)O)C
OpenEye OEToolkits 2.0.6CC1(CC(CCO1)NCc2ccc(cc2)O)C
CACTVS 3.385CC1(C)C[C@H](CCO1)NCc2ccc(O)cc2
CACTVS 3.385CC1(C)C[CH](CCO1)NCc2ccc(O)cc2
Name:4-[[[(4~{S})-2,2-dimethyloxan-4-yl]amino]methyl]phenol
ZINC: ZINC000000210034
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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