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BioLiP

PDB CCD ID: HLC
Number of entries in BioLiP: 4
Chemical formula: C14 H16 Cl N O4
InChI: InChI=1S/C14H16ClNO4/c15-10-3-5-11(6-4-10)19-8-1-2-13(17)16-12-7-9-20-14(12)18/h3-6,12H,1-2,7-9H2,(H,16,17)/t12-/m0/s1
InChIKey: BKVYYPQMGSVOHB-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1OCCCC(=O)N[C@H]2CCOC2=O)Cl
CACTVS 3.370Clc1ccc(OCCCC(=O)N[C@H]2CCOC2=O)cc1
ACDLabs 12.01O=C2OCCC2NC(=O)CCCOc1ccc(Cl)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1OCCCC(=O)NC2CCOC2=O)Cl
CACTVS 3.370Clc1ccc(OCCCC(=O)N[CH]2CCOC2=O)cc1
Name:4-(4-chlorophenoxy)-N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide
ChEMBL: CHEMBL1615001
ZINC: ZINC000064746265
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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