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BioLiP

PDB CCD ID: A6V
Number of entries in BioLiP: 2
Chemical formula: C19 H29 N O2
InChI: InChI=1S/C19H29NO2/c1-14-6-5-10-19(2,3)17(14)13-22-16-8-4-7-15(12-16)18(21)9-11-20/h4,7-8,12,18,21H,5-6,9-11,13,20H2,1-3H3/t18-/m1/s1
InChIKey: IMAIQFBFQHDLHJ-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=C(COc2cccc(c2)[C@H](O)CCN)C(C)(C)CCC1
ACDLabs 12.01OC(c2cc(OCC1=C(C)CCCC1(C)C)ccc2)CCN
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)COc2cccc(c2)C(CCN)O
CACTVS 3.385CC1=C(COc2cccc(c2)[CH](O)CCN)C(C)(C)CCC1
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)COc2cccc(c2)[C@@H](CCN)O
Name:(1R)-3-amino-1-{3-[(2,6,6-trimethylcyclohex-1-en-1-yl)methoxy]phenyl}propan-1-ol
ChEMBL: CHEMBL4757869
ZINC: ZINC000230540309
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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