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BioLiP

PDB CCD ID: SA2
Number of entries in BioLiP: 5
Chemical formula: C13 H19 N O9 S
InChI: InChI=1S/C13H19NO9S/c1-13(24(21)22,11(12(19)20)14-6-3-7-15)8-23-10(18)5-2-4-9(16)17/h3,6-7,11,14H,2,4-5,8H2,1H3,(H,16,17)(H,19,20)(H,21,22)/b6-3+/t11-,13-/m0/s1
InChIKey: ZLJAMSCQNNEARN-QDZHIHTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(COC(=O)CCCC(=O)O)(C(C(=O)O)NC=CC=O)S(=O)O
OpenEye OEToolkits 1.5.0C[C@](COC(=O)CCCC(=O)O)([C@H](C(=O)O)N\C=C\C=O)[S@](=O)O
CACTVS 3.341C[C@](COC(=O)CCCC(O)=O)([C@@H](N\C=C\C=O)C(O)=O)[S@@](O)=O
CACTVS 3.341C[C](COC(=O)CCCC(O)=O)([CH](NC=CC=O)C(O)=O)[S](O)=O
ACDLabs 10.04O=C(OCC(S(=O)O)(C(C(=O)O)N\C=C\C=O)C)CCCC(=O)O
Name:(3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE;
4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-2-TRANS-DECENEDIOIC ACID
ZINC: ZINC000058650050
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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