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BioLiP

PDB CCD ID: 5XL
Number of entries in BioLiP: 2
Chemical formula: C14 H14 Cl N3 O
InChI: InChI=1S/C14H14ClN3O/c1-17(2)8-9-6-7-18-11-5-3-4-10(15)12(11)14(19)16-13(9)18/h3-7H,8H2,1-2H3,(H,16,19)
InChIKey: FSTYDISPXAAJMK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)Cc1ccn2c1NC(=O)c3c(Cl)cccc23
OpenEye OEToolkits 2.0.4CN(C)Cc1ccn-2c1NC(=O)c3c2cccc3Cl
Name:6-chloranyl-3-[(dimethylamino)methyl]-4~{H}-pyrrolo[1,2-a]quinazolin-5-one
ZINC: ZINC000584905199
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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