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BioLiP

PDB CCD ID: WPE
Number of entries in BioLiP: 4
Chemical formula: C22 H20 Cl N3 O2
InChI: InChI=1S/C22H20ClN3O2/c1-15-25-19-10-9-17(23)14-18(19)21(16-6-3-2-4-7-16)26(15)12-11-24-22(27)20-8-5-13-28-20/h2-10,13-14,21H,11-12H2,1H3,(H,24,27)/t21-/m0/s1
InChIKey: IPLMZBHGWQTVKV-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC1=Nc2ccc(Cl)cc2[CH](N1CCNC(=O)c3occc3)c4ccccc4
OpenEye OEToolkits 1.6.1CC1=Nc2ccc(cc2C(N1CCNC(=O)c3ccco3)c4ccccc4)Cl
CACTVS 3.352CC1=Nc2ccc(Cl)cc2[C@@H](N1CCNC(=O)c3occc3)c4ccccc4
OpenEye OEToolkits 1.6.1CC1=Nc2ccc(cc2[C@@H](N1CCNC(=O)c3ccco3)c4ccccc4)Cl
ACDLabs 10.04O=C(NCCN3C(=Nc1ccc(Cl)cc1C3c2ccccc2)C)c4occc4
Name:N-{2-[(4S)-6-CHLORO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-YL]ETHYL}FURAN-2-CARBOXAMIDE
ZINC: ZINC000058650442
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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