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BioLiP

PDB CCD ID: 0M4
Number of entries in BioLiP: 2
Chemical formula: C16 H19 Cl F N3 O2
InChI: InChI=1S/C16H19ClFN3O2/c17-12-4-3-11(6-13(12)18)21-15(23)14(22)20-9-16-5-1-2-10(16)7-19-8-16/h3-4,6,10,19H,1-2,5,7-9H2,(H,20,22)(H,21,23)/t10-,16+/m1/s1
InChIKey: BZIHKIJDFGVAIC-HWPZZCPQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1NC(=O)C(=O)NCC23CCCC2CNC3)F)Cl
CACTVS 3.370Fc1cc(NC(=O)C(=O)NC[C]23CCC[CH]2CNC3)ccc1Cl
CACTVS 3.370Fc1cc(NC(=O)C(=O)NC[C@@]23CCC[C@@H]2CNC3)ccc1Cl
ACDLabs 12.01Clc1ccc(cc1F)NC(=O)C(=O)NCC32CCCC3CNC2
OpenEye OEToolkits 1.7.6c1cc(c(cc1NC(=O)C(=O)NC[C@@]23CCC[C@@H]2CNC3)F)Cl
Name:N-(4-chloro-3-fluorophenyl)-N'-[(3aS,6aS)-hexahydrocyclopenta[c]pyrrol-3a(1H)-ylmethyl]ethanediamide
ChEMBL: CHEMBL1645255
ZINC: ZINC000052913662
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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