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BioLiP

PDB CCD ID: 77C
Number of entries in BioLiP: 1
Chemical formula: C22 H17 Cl F N9 O
InChI: InChI=1S/C22H17ClFN9O/c23-13-5-6-14(24)17-15(13)21(34)33(11-2-1-7-28-9-11)20(30-17)16(10-3-4-10)29-19-12(8-25)18(26)31-22(27)32-19/h1-2,5-7,9-10,16H,3-4H2,(H5,26,27,29,31,32)/t16-/m0/s1
InChIKey: XDSXYMOZKDUASY-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(N)c(C#N)c(N[C@@H](C2CC2)C3=Nc4c(F)ccc(Cl)c4C(=O)N3c5cccnc5)n1
ACDLabs 12.01C4(=O)c1c(c(ccc1Cl)F)N=C(C(C2CC2)Nc3c(C#N)c(nc(n3)N)N)N4c5cccnc5
OpenEye OEToolkits 2.0.6c1cc(cnc1)N2C(=O)c3c(ccc(c3N=C2[C@H](C4CC4)Nc5c(c(nc(n5)N)N)C#N)F)Cl
CACTVS 3.385Nc1nc(N)c(C#N)c(N[CH](C2CC2)C3=Nc4c(F)ccc(Cl)c4C(=O)N3c5cccnc5)n1
OpenEye OEToolkits 2.0.6c1cc(cnc1)N2C(=O)c3c(ccc(c3N=C2C(C4CC4)Nc5c(c(nc(n5)N)N)C#N)F)Cl
Name:2,4-diamino-6-{[(S)-[5-chloro-8-fluoro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl](cyclopropyl)methyl]amino}pyrimidine-5-carbonitrile
ChEMBL: CHEMBL3928407
ZINC: ZINC000220883766
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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