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BioLiP

PDB CCD ID: 1RJ
Number of entries in BioLiP: 2
Chemical formula: C18 H18 F N5 O
InChI: InChI=1S/C18H18FN5O/c1-21-9-15(11-4-2-5-12(19)8-11)24-18-14-7-3-6-13(17(20)25)16(14)22-10-23-18/h2-8,10,15,21H,9H2,1H3,(H2,20,25)(H,22,23,24)/t15-/m1/s1
InChIKey: RBMOLIOJAWRTIV-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1cccc(c1)C(CNC)Nc1ncnc2c1cccc2C(N)=O
CACTVS 3.385CNC[CH](Nc1ncnc2c(cccc12)C(N)=O)c3cccc(F)c3
OpenEye OEToolkits 2.0.7CNCC(c1cccc(c1)F)Nc2c3cccc(c3ncn2)C(=O)N
OpenEye OEToolkits 2.0.7CNC[C@H](c1cccc(c1)F)Nc2c3cccc(c3ncn2)C(=O)N
CACTVS 3.385CNC[C@@H](Nc1ncnc2c(cccc12)C(N)=O)c3cccc(F)c3
Name:4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide
ChEMBL: CHEMBL3685329
ZINC: ZINC000114343430
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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