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BioLiP

PDB CCD ID: 1VD
Number of entries in BioLiP: 1
Chemical formula: C22 H21 N5 O2
InChI: InChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m0/s1
InChIKey: CXFUNVLSNZEBDZ-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H](c1ccc(cc1)n2ccnc2)NC(=O)CCC3=Nc4ccccc4C(=O)N3
ACDLabs 12.01O=C1c4ccccc4N=C(N1)CCC(=O)NC(c2ccc(cc2)n3ccnc3)C
CACTVS 3.370C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)n4ccnc4
CACTVS 3.370C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)n4ccnc4
OpenEye OEToolkits 1.7.6CC(c1ccc(cc1)n2ccnc2)NC(=O)CCC3=Nc4ccccc4C(=O)N3
Name:N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
ZINC: ZINC000007986186
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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