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BioLiP

PDB CCD ID: MBU
Number of entries in BioLiP: 2
Chemical formula: C30 H31 F3 N6 O
InChI: InChI=1S/C30H31F3N6O/c1-4-38-17-25(28(36-38)30(31,32)33)23-14-20(16-37-12-10-34-19(37)3)15-24-22(23)8-11-39(29(24)40)27(21-5-6-21)26-13-18(2)7-9-35-26/h7,9-10,12-15,17,21,27H,4-6,8,11,16H2,1-3H3/t27-/m0/s1
InChIKey: URNMGEJXPZLHRK-MHZLTWQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCn1cc(c2cc(Cn3ccnc3C)cc4C(=O)N(CCc24)[CH](C5CC5)c6cc(C)ccn6)c(n1)C(F)(F)F
CACTVS 3.385CCn1cc(c2cc(Cn3ccnc3C)cc4C(=O)N(CCc24)[C@@H](C5CC5)c6cc(C)ccn6)c(n1)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1nn(CC)cc1c1cc(Cn2ccnc2C)cc2C(=O)N(CCc21)C(c1cc(C)ccn1)C1CC1
OpenEye OEToolkits 2.0.7CCn1cc(c(n1)C(F)(F)F)c2cc(cc3c2CCN(C3=O)C(c4cc(ccn4)C)C5CC5)Cn6ccnc6C
OpenEye OEToolkits 2.0.7CCn1cc(c(n1)C(F)(F)F)c2cc(cc3c2CCN(C3=O)[C@H](c4cc(ccn4)C)C5CC5)Cn6ccnc6C
Name:(5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
ChEMBL: CHEMBL5190717
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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