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BioLiP

PDB CCD ID: B1B
Number of entries in BioLiP: 1
Chemical formula: C14 H20 Cl N3 O3
InChI: InChI=1S/C14H20ClN3O3/c1-9(2)7-12(13(19)18-21)17-14(20)16-8-10-5-3-4-6-11(10)15/h3-6,9,12,21H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKey: GMYGHFKIKOTHED-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NO)NC(=O)NCc1ccccc1Cl
CACTVS 3.385CC(C)C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)NO
CACTVS 3.385CC(C)C[CH](NC(=O)NCc1ccccc1Cl)C(=O)NO
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)NO)NC(=O)NCc1ccccc1Cl
Name:(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
ChEMBL: CHEMBL2332518
ZINC: ZINC000095587041
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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