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BioLiP

PDB CCD ID: U2C
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Cl N4 O3
InChI: InChI=1S/C17H17ClN4O3/c1-10(16(23)22-24)7-15-13-8-11(18)4-5-14(13)20-17(21-15)19-9-12-3-2-6-25-12/h2-6,8,10,24H,7,9H2,1H3,(H,22,23)(H,19,20,21)/t10-/m1/s1
InChIKey: KUFSBQCOICNILM-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](Cc1c2cc(ccc2nc(n1)NCc3ccco3)Cl)C(=O)NO
CACTVS 3.385C[CH](Cc1nc(NCc2occc2)nc3ccc(Cl)cc13)C(=O)NO
OpenEye OEToolkits 2.0.7CC(Cc1c2cc(ccc2nc(n1)NCc3ccco3)Cl)C(=O)NO
CACTVS 3.385C[C@H](Cc1nc(NCc2occc2)nc3ccc(Cl)cc13)C(=O)NO
Name:(2~{R})-3-[6-chloranyl-2-(furan-2-ylmethylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide
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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