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BioLiP

PDB CCD ID: KZ9
Number of entries in BioLiP: 2
Chemical formula: C14 H14 N2 O2 S
InChI: InChI=1S/C14H14N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,13,17H,2,5-6H2,(H2,15,16,19)/t13-/m0/s1
InChIKey: BJTGVSGWTIUCSM-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Oc1cccc(c1)[CH]2NC(=S)NC3=C2C(=O)CCC3
OpenEye OEToolkits 1.6.1c1cc(cc(c1)O)C2C3=C(CCCC3=O)NC(=S)N2
OpenEye OEToolkits 1.6.1c1cc(cc(c1)O)[C@H]2C3=C(CCCC3=O)NC(=S)N2
ACDLabs 10.04O=C3C1=C(NC(=S)NC1c2cccc(O)c2)CCC3
CACTVS 3.352Oc1cccc(c1)[C@@H]2NC(=S)NC3=C2C(=O)CCC3
Name:(S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE;
(4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one
ChEMBL: CHEMBL1213954
ZINC: ZINC000002601603
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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