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BioLiP

PDB CCD ID: PHM
Number of entries in BioLiP: 0
Chemical formula: C10 H12 Cl N O
InChI: InChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1
InChIKey: CNNSBPMDYXZFTQ-VIFPVBQESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01ClCC(=O)C(N)Cc1ccccc1
CACTVS 3.370N[CH](Cc1ccccc1)C(=O)CCl
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(C(=O)CCl)N
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@@H](C(=O)CCl)N
CACTVS 3.370N[C@@H](Cc1ccccc1)C(=O)CCl
Name:(3S)-3-amino-1-chloro-4-phenylbutan-2-one
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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