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BioLiP

PDB CCD ID: WHA
Number of entries in BioLiP: 2
Chemical formula: C19 H18 Cl N5 O2 S
InChI: InChI=1S/C19H18ClN5O2S/c20-13-7-11-9-27-8-10-3-1-4-12(15(10)11)16(13)17-23-18(22)25-19(24-17)28-6-2-5-14(21)26/h1,3-4,7H,2,5-6,8-9H2,(H2,21,26)(H2,22,23,24,25)
InChIKey: VIGHQZSTZWNWFA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N)CCCSc1nc(nc(n1)c3c2cccc4c2c(cc3Cl)COC4)N
OpenEye OEToolkits 1.7.6c1cc2c3c(c1)c(c(cc3COC2)Cl)c4nc(nc(n4)SCCCC(=O)N)N
CACTVS 3.385NC(=O)CCCSc1nc(N)nc(n1)c2c(Cl)cc3COCc4cccc2c34
Name:4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide
ChEMBL: CHEMBL3104289
ZINC: ZINC000095920802
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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