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BioLiP

PDB CCD ID: C7I
Number of entries in BioLiP: 1
Chemical formula: C11 H14 Cl N O3
InChI: InChI=1S/C11H14ClNO3/c12-10-3-1-8(2-4-10)9(5-6-14)7-11(15)13-16/h1-4,9,14,16H,5-7H2,(H,13,15)/t9-/m1/s1
InChIKey: QBLNQHDMSLPBCU-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(CCO)CC(=O)NO)Cl
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@H](CCO)CC(=O)NO)Cl
CACTVS 3.385OCC[C@H](CC(=O)NO)c1ccc(Cl)cc1
ACDLabs 12.01Clc1ccc(cc1)C(CCO)CC(=O)NO
CACTVS 3.385OCC[CH](CC(=O)NO)c1ccc(Cl)cc1
Name:(3R)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide
ChEMBL: CHEMBL4869874
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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