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BioLiP

PDB CCD ID: S3R
Number of entries in BioLiP: 1
Chemical formula: C11 H14 Cl N7
InChI: InChI=1S/C11H14ClN7/c1-6-17-18-9(19(6)7-2-3-7)5-15-11-10(13)14-4-8(12)16-11/h4,7H,2-3,5H2,1H3,(H2,13,14)(H,15,16)
InChIKey: DOFJBAVHDFWANZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnc(n1C2CC2)CNc3c(ncc(n3)Cl)N
CACTVS 3.385Cc1nnc(CNc2nc(Cl)cnc2N)n1C3CC3
ACDLabs 12.01Nc1ncc(Cl)nc1NCc1nnc(C)n1C1CC1
Name:5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine
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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