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BioLiP

PDB CCD ID: DDW
Number of entries in BioLiP: 1
Chemical formula: C8 H17 N O2 S
InChI: InChI=1S/C8H17NO2S/c9-5-3-1-2-4-7(6-12)8(10)11/h7,12H,1-6,9H2,(H,10,11)/t7-/m0/s1
InChIKey: OWVFNXQLXNWAHW-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(CC[C@@H](CS)C(=O)O)CCN
ACDLabs 12.01O=C(O)C(CCCCCN)CS
CACTVS 3.370NCCCCC[CH](CS)C(O)=O
CACTVS 3.370NCCCCC[C@@H](CS)C(O)=O
OpenEye OEToolkits 1.7.6C(CCC(CS)C(=O)O)CCN
Name:(2R)-7-amino-2-(sulfanylmethyl)heptanoic acid
ZINC: ZINC000095552516
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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