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BioLiP

PDB CCD ID: 782
Number of entries in BioLiP: 2
Chemical formula: C28 H29 N O3
InChI: InChI=1S/C28H29NO3/c1-19(2)21-7-11-24(12-8-21)29-17-16-22-18-25(30)13-14-26(22)28(29,3)23-9-4-20(5-10-23)6-15-27(31)32/h4-15,18-19,30H,16-17H2,1-3H3,(H,31,32)/b15-6+/t28-/m1/s1
InChIKey: HKXVKUOGCLJVEZ-AJVPWASQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)c1ccc(cc1)N2CCc3cc(ccc3[C@@]2(C)c4ccc(cc4)/C=C/C(=O)O)O
CACTVS 3.385CC(C)c1ccc(cc1)N2CCc3cc(O)ccc3[C@@]2(C)c4ccc(/C=C/C(O)=O)cc4
ACDLabs 12.01c3c(cc2CCN(C(c1ccc(cc1)[C@H]=[C@H]C(=O)O)(C)c2c3)c4ccc(cc4)C(C)C)O
CACTVS 3.385CC(C)c1ccc(cc1)N2CCc3cc(O)ccc3[C]2(C)c4ccc(C=CC(O)=O)cc4
OpenEye OEToolkits 2.0.6CC(C)c1ccc(cc1)N2CCc3cc(ccc3C2(C)c4ccc(cc4)C=CC(=O)O)O
Name:(2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid
ChEMBL: CHEMBL4063838
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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