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BioLiP

PDB CCD ID: VKP
Number of entries in BioLiP: 2
Chemical formula: C16 H19 Cl2 N5 S
InChI: InChI=1S/C16H19Cl2N5S/c1-16(20)5-7-23(8-6-16)12-9-21-15(14(19)22-12)24-11-4-2-3-10(17)13(11)18/h2-4,9H,5-8,20H2,1H3,(H2,19,22)
InChIKey: VPEZYDNNURIHBQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(Sc1c(c(ccc1)Cl)Cl)ncc(nc2N)N3CCC(N)(CC3)C
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc(c(n2)N)Sc3cccc(c3Cl)Cl)N
CACTVS 3.385CC1(N)CCN(CC1)c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2
Name:6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine
ChEMBL: CHEMBL4762625
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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