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BioLiP

PDB CCD ID: VRL
Number of entries in BioLiP: 2
Chemical formula: C11 H13 N O3
InChI: InChI=1S/C11H13NO3/c1-15-11(14)10-9-3-2-8(13)6-7(9)4-5-12-10/h2-3,6,10,12-13H,4-5H2,1H3/t10-/m1/s1
InChIKey: HWLKUJXDHHWAIQ-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC)C1NCCc2cc(O)ccc12
CACTVS 3.385COC(=O)[CH]1NCCc2cc(O)ccc12
OpenEye OEToolkits 2.0.7COC(=O)C1c2ccc(cc2CCN1)O
OpenEye OEToolkits 2.0.7COC(=O)[C@H]1c2ccc(cc2CCN1)O
CACTVS 3.385COC(=O)[C@@H]1NCCc2cc(O)ccc12
Name:methyl (1R)-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
ZINC: ZINC000021982853
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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