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BioLiP

PDB CCD ID: 8FU
Number of entries in BioLiP: 1
Chemical formula: C18 H20 Cl N7 O
InChI: InChI=1S/C18H20ClN7O/c1-10-7-15(25-24-10)22-16-13-8-12(19)3-4-14(13)21-17(23-16)18(27)26-6-5-20-11(2)9-26/h3-4,7-8,11,20H,5-6,9H2,1-2H3,(H2,21,22,23,24,25)/t11-/m1/s1
InChIKey: WQTMYTFWTYPJST-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN(CCN1)C(=O)c2nc(Nc3cc(C)[nH]n3)c4cc(Cl)ccc4n2
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)Nc2c3cc(ccc3nc(n2)C(=O)N4CCNC(C4)C)Cl
CACTVS 3.385C[C@@H]1CN(CCN1)C(=O)c2nc(Nc3cc(C)[nH]n3)c4cc(Cl)ccc4n2
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)Nc2c3cc(ccc3nc(n2)C(=O)N4CCN[C@@H](C4)C)Cl
Name:[6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
ChEMBL: CHEMBL4079783
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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