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BioLiP Library

PDB CCD ID: UXQ
Number of entries in BioLiP: 0
Chemical formula: C12 H15 Cl N2 O3
InChI: InChI=1S/C12H15ClN2O3/c13-6-11(16)15-7-9-3-1-8(2-4-9)5-10(14)12(17)18/h1-4,10H,5-7,14H2,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKey: RWUOHIWHSADJQS-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(ccc1CC(C(=O)O)N)CNC(=O)CCl
OpenEye OEToolkits 3.1.0.0c1cc(ccc1C[C@@H](C(=O)O)N)CNC(=O)CCl
CACTVS 3.385N[C@@H](Cc1ccc(CNC(=O)CCl)cc1)C(O)=O
CACTVS 3.385N[CH](Cc1ccc(CNC(=O)CCl)cc1)C(O)=O
Name:(2S)-2-azanyl-3-[4-[(2-chloranylethanoylamino)methyl]phenyl]propanoic acid
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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