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BioLiP

PDB CCD ID: JMF
Number of entries in BioLiP: 11
Chemical formula: C21 H24 N6 O2
InChI: InChI=1S/C21H24N6O2/c1-2-3-4-10-23-20(28)16-5-7-18(8-6-16)27-13-19(24-15-27)25-21(29)17-9-11-26(12-17)14-22/h1,5-8,13-15,17,22H,3-4,9-12H2,(H,23,28)(H,25,29)/b22-14+/t17-/m0/s1
InChIKey: KKFJHFIPJQGQCG-NIZGNDASSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N=CN1CC[C@@H](C1)C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C
OpenEye OEToolkits 2.0.7C#CCCCNC(=O)c1ccc(cc1)n2cc(nc2)NC(=O)C3CCN(C3)C=N
OpenEye OEToolkits 2.0.7[H]/N=C/N1CC[C@@H](C1)C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C
CACTVS 3.385N=CN1CC[CH](C1)C(=O)Nc2cn(cn2)c3ccc(cc3)C(=O)NCCCC#C
Name:(3S)-1-(iminomethyl)-N-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide;
(3S)-1-cyano-N-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide, reacted form of
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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