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BioLiP Library

PDB CCD ID: REN
Number of entries in BioLiP: 3
Chemical formula: C19 H23 N O4
InChI: InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1
InChIKey: BHLYRWXGMIUIHG-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N@@]1CCc2cc(c(cc2[C@@H]1Cc3ccc(c(c3)O)OC)O)OC
ACDLabs 10.04O(c1ccc(cc1O)CC3c2c(cc(OC)c(O)c2)CCN3C)C
OpenEye OEToolkits 1.5.0CN1CCc2cc(c(cc2C1Cc3ccc(c(c3)O)OC)O)OC
CACTVS 3.341COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O
CACTVS 3.341COc1ccc(C[CH]2N(C)CCc3cc(OC)c(O)cc23)cc1O
Name:(S)-reticuline;
(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
ChEMBL: CHEMBL235212
ZINC: ZINC000000895630
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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