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BioLiP

PDB CCD ID: DQB
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N5 O4
InChI: InChI=1S/C20H21N5O4/c21-20-24-16-8-3-12(10-15(16)19(29)25-20)11-23-14-6-4-13(5-7-14)18(28)22-9-1-2-17(26)27/h3-8,10,23H,1-2,9,11H2,(H,22,28)(H,26,27)(H3,21,24,25,29)
InChIKey: YOIMGYLREAGVGB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NCCCC(=O)O)NCc2ccc3c(c2)C(=O)NC(=N3)N
CACTVS 3.341NC1=Nc2ccc(CNc3ccc(cc3)C(=O)NCCCC(O)=O)cc2C(=O)N1
ACDLabs 10.04O=C(O)CCCNC(=O)c1ccc(cc1)NCc3ccc2N=C(NC(=O)c2c3)N
Name:4-[(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)METHYL]AMINO}BENZOYL)AMINO]BUTANOIC ACID
ZINC: ZINC000033836609
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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