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BioLiP

PDB CCD ID: K5S
Number of entries in BioLiP: 4
Chemical formula: C29 H27 Cl F N O5
InChI: InChI=1S/C29H27ClFNO5/c1-29(2,3)22-8-6-18(14-23(22)30)32-27(16-4-9-24-25(12-16)37-11-10-36-24)20(15-26(33)34)19-7-5-17(31)13-21(19)28(32)35/h4-9,12-14,20,27H,10-11,15H2,1-3H3,(H,33,34)/t20-,27+/m0/s1
InChIKey: JAIAHSWXASHNQH-CCLHPLFOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1Cl)N2C(C(c3ccc(cc3C2=O)F)CC(=O)O)c4ccc5c(c4)OCCO5
CACTVS 3.385CC(C)(C)c1ccc(cc1Cl)N2[CH]([CH](CC(O)=O)c3ccc(F)cc3C2=O)c4ccc5OCCOc5c4
ACDLabs 12.01Fc1ccc5c(c1)C(=O)N(c2cc(Cl)c(C(C)(C)C)cc2)C(c4cc3OCCOc3cc4)C5CC(O)=O
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@H](c3ccc(cc3C2=O)F)CC(=O)O)c4ccc5c(c4)OCCO5
CACTVS 3.385CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@@H](CC(O)=O)c3ccc(F)cc3C2=O)c4ccc5OCCOc5c4
Name:[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid
ChEMBL: CHEMBL4557373
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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