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BioLiP

PDB CCD ID: JZM
Number of entries in BioLiP: 1
Chemical formula: C14 H11 Cl N4 S
InChI: InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)
InChIKey: AVRPDIOCAAWICH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(c(c1)Sc3ccc(cc3)Cl)c(nc(n2)N)N
ACDLabs 11.02Clc3ccc(Sc2c1c(nc(nc1N)N)ccc2)cc3
CACTVS 3.352Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1
Name:5-[(4-chlorophenyl)sulfanyl]quinazoline-2,4-diamine
ChEMBL: CHEMBL310759
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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