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BioLiP

PDB CCD ID: S9T
Number of entries in BioLiP: 3
Chemical formula: C20 H25 N O4
InChI: InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/t16-/m0/s1
InChIKey: YXWQTVWJNHKSCC-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5COc1ccc(cc1OC)C[C@H]2c3cc(c(cc3CCN2)OC)OC
OpenEye OEToolkits 2.0.5COc1ccc(cc1OC)CC2c3cc(c(cc3CCN2)OC)OC
CACTVS 3.385COc1ccc(C[C@@H]2NCCc3cc(OC)c(OC)cc23)cc1OC
CACTVS 3.385COc1ccc(C[CH]2NCCc3cc(OC)c(OC)cc23)cc1OC
Name:(1~{S})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;
S-Tetrahydropapaverine
ZINC: ZINC000000057530
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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