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BioLiP

PDB CCD ID: PV7
Number of entries in BioLiP: 1
Chemical formula: C23 H23 N3 O5 S
InChI: InChI=1S/C23H23N3O5S/c1-23(13-20(27)26-22-24-9-10-32-22)17-12-19(18(30-2)11-15(17)7-8-25-23)31-16-5-3-14(4-6-16)21(28)29/h3-6,9-12,25H,7-8,13H2,1-2H3,(H,28,29)(H,24,26,27)/t23-/m1/s1
InChIKey: CPPVZZXHKAJGRZ-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@]1(c2cc(c(cc2CCN1)OC)Oc3ccc(cc3)C(=O)O)CC(=O)Nc4nccs4
OpenEye OEToolkits 2.0.7CC1(c2cc(c(cc2CCN1)OC)Oc3ccc(cc3)C(=O)O)CC(=O)Nc4nccs4
CACTVS 3.385COc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(cc4)C(O)=O
ACDLabs 12.01c1c3c(cc(OC)c1Oc2ccc(C(O)=O)cc2)CCNC3(C)CC(Nc4nccs4)=O
CACTVS 3.385COc1cc2CCN[C](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(cc4)C(O)=O
Name:4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
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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