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BioLiP

PDB CCD ID: XOK
Number of entries in BioLiP: 0
Chemical formula: C14 H28 N2 O3 S
InChI: InChI=1S/C14H28N2O3S/c1-2-11(20)7-3-4-9-13(17)16-10-6-5-8-12(15)14(18)19/h11-12,20H,2-10,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
InChIKey: BDYMSDKXXDEVFL-RYUDHWBXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCC(CCCCC(=O)NCCCCC(C(=O)O)N)S
CACTVS 3.385CC[C@H](S)CCCCC(=O)NCCCC[C@H](N)C(O)=O
OpenEye OEToolkits 2.0.4CC[C@@H](CCCCC(=O)NCCCC[C@@H](C(=O)O)N)S
CACTVS 3.385CC[CH](S)CCCCC(=O)NCCCC[CH](N)C(O)=O
Name:(2~{S})-2-azanyl-6-[[(6~{S})-6-sulfanyloctanoyl]amino]hexanoic acid
ZINC: ZINC000584905730
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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