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BioLiP

PDB CCD ID: 5QC
Number of entries in BioLiP: 1
Chemical formula: C31 H27 F3 N6 O3
InChI: InChI=1S/C31H27F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,15,22,41H,11-14,16-17H2,(H2,35,37)/t22-/m1/s1
InChIKey: DFRIQJHMGZBFOM-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c7nn(c2cc1c(onc1N)cc2)c6C(=O)N(c5ccc(c3ccccc3CN4CCC(O)C4)cc5)CCc67
CACTVS 3.341Nc1noc2ccc(cc12)n3nc(c4CCN(C(=O)c34)c5ccc(cc5)c6ccccc6CN7CC[C@@H](O)C7)C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C[N@@]2CC[C@H](C2)O)c3ccc(cc3)N4CCc5c(n(nc5C(F)(F)F)c6ccc7c(c6)c(no7)N)C4=O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CN2CCC(C2)O)c3ccc(cc3)N4CCc5c(n(nc5C(F)(F)F)c6ccc7c(c6)c(no7)N)C4=O
CACTVS 3.341Nc1noc2ccc(cc12)n3nc(c4CCN(C(=O)c34)c5ccc(cc5)c6ccccc6CN7CC[CH](O)C7)C(F)(F)F
Name:1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-HYDROXYPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-(TRIFLUOROMETHYL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE
ChEMBL: CHEMBL378093
ZINC: ZINC000014210470
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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