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BioLiP

PDB CCD ID: K5P
Number of entries in BioLiP: 4
Chemical formula: C27 H27 N O4
InChI: InChI=1S/C27H27NO4/c1-27(2,3)18-11-13-19(14-12-18)28-24(17-9-15-20(32-4)16-10-17)23(26(30)31)21-7-5-6-8-22(21)25(28)29/h5-16,23-24H,1-4H3,(H,30,31)/t23-,24+/m0/s1
InChIKey: VLZBEPGIJKIYGT-BJKOFHAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1)N2C(C(c3ccccc3C2=O)C(=O)O)c4ccc(cc4)OC
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1)N2[C@@H]([C@H](c3ccccc3C2=O)C(=O)O)c4ccc(cc4)OC
ACDLabs 12.01c4c(N3C(c1ccc(cc1)OC)C(c2ccccc2C3=O)C(=O)O)ccc(c4)C(C)(C)C
CACTVS 3.385COc1ccc(cc1)[CH]2[CH](C(O)=O)c3ccccc3C(=O)N2c4ccc(cc4)C(C)(C)C
CACTVS 3.385COc1ccc(cc1)[C@@H]2[C@@H](C(O)=O)c3ccccc3C(=O)N2c4ccc(cc4)C(C)(C)C
Name:(3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
ChEMBL: CHEMBL4444823
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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