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BioLiP

PDB CCD ID: KMB
Number of entries in BioLiP: 1
Chemical formula: C16 H16 N4 O S
InChI: InChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)
InChIKey: CBFXRTSHUMEYKQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1c2c(N=C(N1)N)c(cc(c2)CN)CSc3ccccc3
CACTVS 3.341NCc1cc(CSc2ccccc2)c3N=C(N)NC(=O)c3c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)SCc2cc(cc3c2N=C(NC3=O)N)CN
Name:2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZOLIN-4-ONE
DrugBank: DB04239
ZINC: ZINC000012504238
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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