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BioLiP

PDB CCD ID: VQE
Number of entries in BioLiP: 1
Chemical formula: C16 H25 N5
InChI: InChI=1S/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3
InChIKey: VYKCLMALANGCDF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n3nccc3n1
CACTVS 3.385CCC(CC)c1cc(N[CH]2CC[CH](N)C2)n3nccc3n1
OpenEye OEToolkits 2.0.7CCC(CC)c1cc(n2c(n1)ccn2)N[C@H]3CC[C@@H](C3)N
OpenEye OEToolkits 2.0.7CCC(CC)c1cc(n2c(n1)ccn2)NC3CCC(C3)N
Name:(1S,3S)-N3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-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)(download the PDF file).
  • 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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