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BioLiP

PDB CCD ID: I38
Number of entries in BioLiP: 1
Chemical formula: C6 H11 N O3 S
InChI: InChI=1S/C6H11NO3S/c1-4(6(9)10)7-5(8)2-3-11/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
InChIKey: JIAFOCJABIEPNM-SCSAIBSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](C(=O)O)NC(=O)CCS
ACDLabs 10.04O=C(NC(C(=O)O)C)CCS
OpenEye OEToolkits 1.5.0CC(C(=O)O)NC(=O)CCS
CACTVS 3.341C[CH](NC(=O)CCS)C(O)=O
CACTVS 3.341C[C@@H](NC(=O)CCS)C(O)=O
Name:N-(3-MERCAPTOPROPANOYL)-D-ALANINE
DrugBank: DB07939
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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