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BioLiP Library

PDB CCD ID: WDR
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N3 O4
InChI: InChI=1S/C16H19N3O4/c1-9-14(10(2)23-18-9)11-4-5-13-12(8-11)15(22-7-6-20)19(3)16(21)17-13/h4-5,8,15,20H,6-7H2,1-3H3,(H,17,21)/t15-/m0/s1
InChIKey: PRJSSNHOEZPGMA-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c(c(on1)C)c2ccc3c(c2)[C@@H](N(C(=O)N3)C)OCCO
OpenEye OEToolkits 1.7.2Cc1c(c(on1)C)c2ccc3c(c2)C(N(C(=O)N3)C)OCCO
ACDLabs 12.01O=C3Nc2c(cc(c1c(onc1C)C)cc2)C(OCCO)N3C
CACTVS 3.370CN1[CH](OCCO)c2cc(ccc2NC1=O)c3c(C)onc3C
CACTVS 3.370CN1[C@@H](OCCO)c2cc(ccc2NC1=O)c3c(C)onc3C
Name:(4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one
ZINC: ZINC000098209576
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)(download the PDF file).
  • 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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