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BioLiP

PDB CCD ID: Y3V
Number of entries in BioLiP: 1
Chemical formula: C16 H24 N4 O2
InChI: InChI=1S/C16H24N4O2/c1-12-11-19(15(21)14-4-3-7-18(14)2)8-9-20(12)16(22)17-10-13-5-6-13/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,17,22)/t12-/m0/s1
InChIKey: XDZATLOJFOESFE-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C[C@@H]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3C
ACDLabs 12.01N3(C(=O)c1cccn1C)CCN(C(=O)NCC2CC2)C(C)C3
OpenEye OEToolkits 2.0.7CC1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3C
CACTVS 3.385C[CH]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3C
Name:(2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
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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