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BioLiP

PDB CCD ID: 0M5
Number of entries in BioLiP: 2
Chemical formula: C16 H19 Cl F N3 O2
InChI: InChI=1S/C16H19ClFN3O2/c17-13-4-1-11(7-14(13)18)20-16(23)15(22)19-8-10-5-6-21(9-10)12-2-3-12/h1,4,7,10,12H,2-3,5-6,8-9H2,(H,19,22)(H,20,23)/t10-/m1/s1
InChIKey: WJMIBQNZONFNCE-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1NC(=O)C(=O)NC[C@H]2CCN(C2)C3CC3)F)Cl
CACTVS 3.370Fc1cc(NC(=O)C(=O)NC[CH]2CCN(C2)C3CC3)ccc1Cl
OpenEye OEToolkits 1.7.6c1cc(c(cc1NC(=O)C(=O)NCC2CCN(C2)C3CC3)F)Cl
ACDLabs 12.01Clc1ccc(cc1F)NC(=O)C(=O)NCC3CCN(C2CC2)C3
CACTVS 3.370Fc1cc(NC(=O)C(=O)NC[C@H]2CCN(C2)C3CC3)ccc1Cl
Name:N-(4-chloro-3-fluorophenyl)-N'-{[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl}ethanediamide
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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