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BioLiP

PDB CCD ID: B6X
Number of entries in BioLiP: 2
Chemical formula: C11 H20 O4 S
InChI: InChI=1S/C11H20O4S/c1-2-3-4-5-6-9(7-10(12)13)16-8-11(14)15/h9H,2-8H2,1H3,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKey: YVPPUISYPJOKND-SECBINFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCC[C@H](CC(O)=O)SCC(O)=O
ACDLabs 12.01O=C(O)CSC(CC(=O)O)CCCCCC
OpenEye OEToolkits 2.0.6CCCCCC[C@H](CC(=O)O)SCC(=O)O
OpenEye OEToolkits 2.0.6CCCCCCC(CC(=O)O)SCC(=O)O
CACTVS 3.385CCCCCC[CH](CC(O)=O)SCC(O)=O
Name:(3R)-3-[(carboxymethyl)sulfanyl]nonanoic acid
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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