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BioLiP

PDB CCD ID: K5E
Number of entries in BioLiP: 2
Chemical formula: C14 H16 N2 O2 S
InChI: InChI=1S/C14H16N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,11,13,17-18H,2,5-6H2,(H2,15,16,19)/t11-,13+/m1/s1
InChIKey: RZXURKNWIBRDDX-YPMHNXCESA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02S=C3NC1=C(C(O)CCC1)C(c2cccc(O)c2)N3
CACTVS 3.352O[CH]1CCCC2=C1[CH](NC(=S)N2)c3cccc(O)c3
CACTVS 3.352O[C@@H]1CCCC2=C1[C@@H](NC(=S)N2)c3cccc(O)c3
OpenEye OEToolkits 1.7.0c1cc(cc(c1)O)C2C3=C(CCCC3O)NC(=S)N2
OpenEye OEToolkits 1.7.0c1cc(cc(c1)O)[C@H]2C3=C(CCCC3O)NC(=S)N2
Name:(4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione
ZINC: ZINC000103547347
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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