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BioLiP

PDB CCD ID: RJD
Number of entries in BioLiP: 1
Chemical formula: C15 H26 N4 O2
InChI: InChI=1S/C15H26N4O2/c1-10-7-17-15(2,13(20)18-12-5-6-12)9-19(10)14(21)16-8-11-3-4-11/h10-12,17H,3-9H2,1-2H3,(H,16,21)(H,18,20)/t10-,15-/m0/s1
InChIKey: SXNUQDJHCXDWNX-BONVTDFDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN[C](C)(CN1C(=O)NCC2CC2)C(=O)NC3CC3
OpenEye OEToolkits 2.0.6CC1CNC(CN1C(=O)NCC2CC2)(C)C(=O)NC3CC3
OpenEye OEToolkits 2.0.6C[C@H]1CN[C@](CN1C(=O)NCC2CC2)(C)C(=O)NC3CC3
CACTVS 3.385C[C@H]1CN[C@@](C)(CN1C(=O)NCC2CC2)C(=O)NC3CC3
ACDLabs 12.01C1(CC1)NC(C3(CN(C(NCC2CC2)=O)C(C)CN3)C)=O
Name:(3S,6S)-N~3~-cyclopropyl-N~1~-(cyclopropylmethyl)-3,6-dimethylpiperazine-1,3-dicarboxamide
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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