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BioLiP Library

PDB CCD ID: K1Q
Number of entries in BioLiP: 2
Chemical formula: C29 H30 F N3 O3
InChI: InChI=1S/C29H30FN3O3/c1-19(2)33-29(35)24-10-6-5-9-23(24)28(32-33)22-12-14-26(36-3)21(18-22)13-15-27(34)31-17-16-20-8-4-7-11-25(20)30/h4-8,11-12,14,18-19,23-24H,9-10,16-17H2,1-3H3,(H,31,34)/t23-,24+/m0/s1
InChIKey: UAIXEGFVIVPDNH-BJKOFHAPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1C#CC(=O)NCCc2ccccc2F)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34
OpenEye OEToolkits 2.0.7CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)C#CC(=O)NCCc4ccccc4F)OC
CACTVS 3.385COc1ccc(cc1C#CC(=O)NCCc2ccccc2F)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34
OpenEye OEToolkits 2.0.7CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)C#CC(=O)NCCc4ccccc4F)OC
Name:3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-fluorophenyl)ethyl]prop-2-ynamide
ChEMBL: CHEMBL4443772
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)(download the PDF file).
  • 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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