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BioLiP

PDB CCD ID: A1BCT
Number of entries in BioLiP: 2
Chemical formula: C16 H18 Cl N5 O2
InChI: InChI=1S/C16H18ClN5O2/c1-2-14(23)22-3-4-24-8-13(22)10-5-11(7-12(17)6-10)15-19-9-20-16(18)21-15/h5-7,9,13H,2-4,8H2,1H3,(H2,18,19,20,21)
InChIKey: HFRULTGTUQPJLO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCOCC1c2cc(cc(c2)Cl)c3ncnc(n3)N
CACTVS 3.385CCC(=O)N1CCOC[CH]1c2cc(Cl)cc(c2)c3ncnc(N)n3
OpenEye OEToolkits 2.0.7CCC(=O)N1CCOC[C@H]1c2cc(cc(c2)Cl)c3ncnc(n3)N
ACDLabs 14.52O=C(CC)N1CCOCC1c1cc(cc(Cl)c1)c1ncnc(N)n1
CACTVS 3.385CCC(=O)N1CCOC[C@H]1c2cc(Cl)cc(c2)c3ncnc(N)n3
Name:1-{(3S)-3-[3-(4-amino-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholin-4-yl}propan-1-one
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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