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BioLiP

PDB CCD ID: K7Z
Number of entries in BioLiP: 5
Chemical formula: C14 H18 Cl N O3 S
InChI: InChI=1S/C14H18ClNO3S/c1-9(2)13(14(18)19)16-12(17)7-8-20-11-5-3-10(15)4-6-11/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKey: ZRYCUODJUIAJCI-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[C@H](NC(=O)CCSc1ccc(Cl)cc1)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)O)NC(=O)CCSc1ccc(cc1)Cl
CACTVS 3.385CC(C)[CH](NC(=O)CCSc1ccc(Cl)cc1)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)O)NC(=O)CCSc1ccc(cc1)Cl
Name:(2~{S})-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methyl-butanoic acid
ChEMBL: CHEMBL4851585
ZINC: ZINC000033456175
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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