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BioLiP

PDB CCD ID: NXF
Number of entries in BioLiP: 1
Chemical formula: C26 H22 N6 O2 S
InChI: InChI=1S/C26H22N6O2S/c1-32-24(25-18(11-27)15-5-2-3-7-22(15)35-25)19(13-29-32)14-9-16-20(12-28)30-31-26(33)23(16)17(10-14)21-6-4-8-34-21/h2-3,5,7,9-10,13,21H,4,6,8,12,28H2,1H3,(H,31,33)/t21-/m1/s1
InChIKey: RXOUGZIIVASWRH-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ncc(c2cc([CH]3CCCO3)c4C(=O)NN=C(CN)c4c2)c1c5sc6ccccc6c5C#N
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)c2cc(c3c(c2)C(=NNC3=O)CN)[C@H]4CCCO4)c5c(c6ccccc6s5)C#N
ACDLabs 12.01NCC1=NNC(=O)c2c1cc(cc2C1CCCO1)c1cnn(C)c1c1sc2ccccc2c1C#N
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)c2cc(c3c(c2)C(=NNC3=O)CN)C4CCCO4)c5c(c6ccccc6s5)C#N
CACTVS 3.385Cn1ncc(c2cc([C@H]3CCCO3)c4C(=O)NN=C(CN)c4c2)c1c5sc6ccccc6c5C#N
Name:(2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile
ChEMBL: CHEMBL5171494
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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