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BioLiP

PDB CCD ID: 732
Number of entries in BioLiP: 1
Chemical formula: C20 H23 Cl N2 O3
InChI: InChI=1S/C20H23ClN2O3/c1-22-20(25)18(14-5-3-2-4-6-14)23-19(24)17-12-11-16(26-17)13-7-9-15(21)10-8-13/h7-12,14,18H,2-6H2,1H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKey: SOSADZXKACRLDA-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CNC(=O)[CH](NC(=O)c1oc(cc1)c2ccc(Cl)cc2)C3CCCCC3
CACTVS 3.352CNC(=O)[C@@H](NC(=O)c1oc(cc1)c2ccc(Cl)cc2)C3CCCCC3
OpenEye OEToolkits 1.7.0CNC(=O)C(C1CCCCC1)NC(=O)c2ccc(o2)c3ccc(cc3)Cl
ACDLabs 11.02O=C(c2oc(c1ccc(Cl)cc1)cc2)NC(C(=O)NC)C3CCCCC3
OpenEye OEToolkits 1.7.0CNC(=O)[C@H](C1CCCCC1)NC(=O)c2ccc(o2)c3ccc(cc3)Cl
Name:5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide
ChEMBL: CHEMBL577910
ZINC: ZINC000044667949
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)(download the PDF file).
  • 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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