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BioLiP Library

PDB CCD ID: B7Y
Number of entries in BioLiP: 1
Chemical formula: C17 H22 Cl N O4
InChI: InChI=1S/C17H22ClNO4/c1-11(2)15(17(22)23-3)19-16(21)13-7-4-6-12(10-13)14(20)8-5-9-18/h4,6-7,10-11,15H,5,8-9H2,1-3H3,(H,19,21)/t15-/m0/s1
InChIKey: VVOUIVLXVGNARI-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[C@@H](NC(=O)c1cccc(c1)C(=O)CCCCl)C(C)C
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)OC)NC(=O)c1cccc(c1)C(=O)CCCCl
CACTVS 3.385COC(=O)[CH](NC(=O)c1cccc(c1)C(=O)CCCCl)C(C)C
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)OC)NC(=O)c1cccc(c1)C(=O)CCCCl
Name:methyl (2S)-2-[[3-(4-chloranylbutanoyl)phenyl]carbonylamino]-3-methyl-butanoate
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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