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BioLiP

PDB CCD ID: WDS
Number of entries in BioLiP: 1
Chemical formula: C24 H28 N4 O2 S
InChI: InChI=1S/C24H28N4O2S/c1-2-3-6-15-28-23(30)20-11-10-18(22(29)27-13-7-8-14-27)16-21(20)26-24(28)31-17-19-9-4-5-12-25-19/h4-5,9-12,16H,2-3,6-8,13-15,17H2,1H3
InChIKey: DSTQURGOCGYFAN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CCCCCN1C(=O)c2ccc(cc2N=C1SCc3ccccn3)C(=O)N4CCCC4
ACDLabs 12.01O=C(c2cc3N=C(SCc1ncccc1)N(C(=O)c3cc2)CCCCC)N4CCCC4
Name:3-pentyl-2-[(pyridin-2-ylmethyl)sulfanyl]-7-(pyrrolidin-1-ylcarbonyl)quinazolin-4(3H)-one
ZINC: ZINC000010274365
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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