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BioLiP

PDB CCD ID: W8I
Number of entries in BioLiP: 2
Chemical formula: C19 H19 Cl2 N5 S
InChI: InChI=1S/C19H19Cl2N5S/c1-19(22)7-9-26(10-8-19)15-11-23-18-13(24-15)5-6-16(25-18)27-14-4-2-3-12(20)17(14)21/h2-6,11H,7-10,22H2,1H3
InChIKey: ACCDLDCDCLNKCH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cnc3c(n2)ccc(n3)Sc4cccc(c4Cl)Cl)N
CACTVS 3.385CC1(N)CCN(CC1)c2cnc3nc(Sc4cccc(Cl)c4Cl)ccc3n2
ACDLabs 12.01Clc1cccc(Sc2ccc3nc(cnc3n2)N2CCC(C)(N)CC2)c1Cl
Name:1-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine
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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