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BioLiP

PDB CCD ID: 2H4
Number of entries in BioLiP: 1
Chemical formula: C16 H17 N O4
InChI: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m0/s1
InChIKey: ABXZOXDTHTTZJW-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(cc1CC2c3cc(c(cc3CCN2)O)O)O)O
CACTVS 3.385Oc1ccc(C[CH]2NCCc3cc(O)c(O)cc23)cc1O
CACTVS 3.385Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1O
ACDLabs 12.01Oc1ccc(cc1O)CC3c2c(cc(O)c(O)c2)CCN3
OpenEye OEToolkits 1.9.2c1cc(c(cc1C[C@H]2c3cc(c(cc3CCN2)O)O)O)O
Name:(1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
ChEMBL: CHEMBL348881
ZINC: ZINC000000056583
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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