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BioLiP

PDB CCD ID: PKG
Number of entries in BioLiP: 1
Chemical formula: C28 H28 N4 O3
InChI: InChI=1S/C28H28N4O3/c1-3-32-25-12-11-23(18(2)27(25)29-30-32)24(16-26(33)34)21-10-9-19-13-14-31(17-22(19)15-21)28(35)20-7-5-4-6-8-20/h4-12,15,24H,3,13-14,16-17H2,1-2H3,(H,33,34)/t24-/m0/s1
InChIKey: AUCYBCJRRYAJGN-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c12CCN(Cc1cc(cc2)C(c4c(C)c3nnn(c3cc4)CC)CC(O)=O)C(=O)c5ccccc5
OpenEye OEToolkits 2.0.7CCn1c2ccc(c(c2nn1)C)[C@@H](CC(=O)O)c3ccc4c(c3)CN(CC4)C(=O)c5ccccc5
OpenEye OEToolkits 2.0.7CCn1c2ccc(c(c2nn1)C)C(CC(=O)O)c3ccc4c(c3)CN(CC4)C(=O)c5ccccc5
CACTVS 3.385CCn1nnc2c(C)c(ccc12)[CH](CC(O)=O)c3ccc4CCN(Cc4c3)C(=O)c5ccccc5
CACTVS 3.385CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c3ccc4CCN(Cc4c3)C(=O)c5ccccc5
Name:(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
ChEMBL: CHEMBL4642419
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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