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BioLiP

PDB CCD ID: O37
Number of entries in BioLiP: 1
Chemical formula: C29 H31 F N4 O2
InChI: InChI=1S/C29H31FN4O2/c1-4-33-28-24(19(3)32-34(28)23-11-6-5-7-12-23)25(20-13-15-22(30)16-14-20)26(29(33)36)31-27(35)21-10-8-9-18(2)17-21/h5-6,8-10,13-17,23,25-26H,4,7,11-12H2,1-3H3,(H,31,35)/t23-,25+,26+/m1/s1
InChIKey: DRGYLPYZJGVISN-AFESJLNVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1c2c(c(nn2C3CCC=CC3)C)C(C(C1=O)NC(=O)c4cccc(c4)C)c5ccc(cc5)F
OpenEye OEToolkits 2.0.7CCN1c2c(c(nn2[C@H]3CCC=CC3)C)[C@@H]([C@@H](C1=O)NC(=O)c4cccc(c4)C)c5ccc(cc5)F
CACTVS 3.385CCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c3ccc(F)cc3)c4c(C)nn([C@H]5CCC=CC5)c14
CACTVS 3.385CCN1C(=O)[CH](NC(=O)c2cccc(C)c2)[CH](c3ccc(F)cc3)c4c(C)nn([CH]5CCC=CC5)c14
ACDLabs 12.01N(C(c1cc(C)ccc1)=O)C2C(=O)N(CC)c4c(C2c3ccc(cc3)F)c(C)nn4C5CC=CCC5
Name:N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide
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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