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BioLiP

PDB CCD ID: AXZ
Number of entries in BioLiP: 1
Chemical formula: C11 H18 N2 O5 S
InChI: InChI=1S/C11H18N2O5S/c12-6-5-8-1-3-9(4-2-8)19(17,18)13-10(7-14)11(15)16/h1-4,10,13-14,17-18H,5-7,12H2,(H,15,16)/t10-/m0/s1
InChIKey: SQBHFIANGBPIBX-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CCN)S(NC(CO)C(=O)O)(O)O
CACTVS 3.385NCCc1ccc(cc1)[S](O)(O)N[CH](CO)C(O)=O
ACDLabs 12.01O=C(O)C(NS(O)(O)c1ccc(cc1)CCN)CO
CACTVS 3.385NCCc1ccc(cc1)[S](O)(O)N[C@@H](CO)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1CCN)S(N[C@@H](CO)C(=O)O)(O)O
Name:2-{[dihydroxy(4-aminoethylphenyl)-{4}-sulfanyl]amino}-3-hydroxypropanoic acid
ZINC: ZINC000103532900
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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