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BioLiP

PDB CCD ID: PDQ
Number of entries in BioLiP: 6
Chemical formula: C18 H24 F N5 O2
InChI: InChI=1S/C18H24FN5O2/c1-9-15-13(17(25)24(21)18(26)23(15)12-3-4-12)7-14(19)16(9)22-6-5-11(8-22)10(2)20/h7,10-12H,3-6,8,20-21H2,1-2H3/t10-,11+/m0/s1
InChIKey: SMONLCFJGCJROJ-WDEREUQCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1c2c(cc(c1N3CC[C@H](C3)[C@H](C)N)F)C(=O)N(C(=O)N2C4CC4)N
ACDLabs 12.01O=C2c1cc(F)c(c(c1N(C(=O)N2N)C3CC3)C)N4CCC(C(N)C)C4
CACTVS 3.370C[CH](N)[CH]1CCN(C1)c2c(C)c3N(C4CC4)C(=O)N(N)C(=O)c3cc2F
CACTVS 3.370C[C@H](N)[C@@H]1CCN(C1)c2c(C)c3N(C4CC4)C(=O)N(N)C(=O)c3cc2F
OpenEye OEToolkits 1.7.0Cc1c2c(cc(c1N3CCC(C3)C(C)N)F)C(=O)N(C(=O)N2C4CC4)N
Name:3-amino-7-{(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl}-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4(1H,3H)-dione
ChEMBL: CHEMBL383917
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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