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BioLiP Library

PDB CCD ID: CS4
Number of entries in BioLiP: 0
Chemical formula: C12 H13 Cl2 N O3 S
InChI: InChI=1S/C12H13Cl2NO3S/c13-8-2-1-7(5-9(8)14)11(16)3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,15H2,(H,17,18)/t10-/m0/s1
InChIKey: WBRMJWLALJKZJY-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)CCSCC(C(=O)O)N)Cl)Cl
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)CCSC[C@@H](C(=O)O)N)Cl)Cl
CACTVS 3.341N[CH](CSCCC(=O)c1ccc(Cl)c(Cl)c1)C(O)=O
ACDLabs 10.04Clc1ccc(C(=O)CCSCC(C(=O)O)N)cc1Cl
CACTVS 3.341N[C@@H](CSCCC(=O)c1ccc(Cl)c(Cl)c1)C(O)=O
Name:S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE;
(R)-2-AMINO-3-(3-(3,4-DICHLOROPHENYL)-3-OXOPROPYLTHIO)PROPANOIC ACID
DrugBank: DB07590
ZINC: ZINC000053683099
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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