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BioLiP

PDB CCD ID: K75
Number of entries in BioLiP: 1
Chemical formula: C13 H14 N6
InChI: InChI=1S/C13H14N6/c1-3-4-8-7-5-10-11(19-13(15-2)18-10)6-9(7)17-12(14)16-8/h5-6,8H,1-2H3,(H3,14,16,17)(H2,15,18,19)/t8-/m1/s1
InChIKey: BBZKTHUVWQCRHC-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1[nH]c2cc3N=C(N)N[C@H](C#CC)c3cc2n1
OpenEye OEToolkits 2.0.7CC#C[C@@H]1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC
CACTVS 3.385CNc1[nH]c2cc3N=C(N)N[CH](C#CC)c3cc2n1
OpenEye OEToolkits 2.0.7CC#CC1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC
Name:(8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-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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