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BioLiP

PDB CCD ID: 18W
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N2 O9
InChI: InChI=1S/C20H22N2O9/c1-9-12(6-18(27)28)10(2-4-16(23)24)14(21-9)8-15-13(7-19(29)30)11(20(31)22-15)3-5-17(25)26/h8,21H,2-7H2,1H3,(H,22,31)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/b15-8-
InChIKey: MBSNQHZDABRTAT-NVNXTCNLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c([nH]1)C=C2C(=C(C(=O)N2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O
CACTVS 3.370Cc1[nH]c(C=C2NC(=O)C(=C2CC(O)=O)CCC(O)=O)c(CCC(O)=O)c1CC(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(c([nH]1)/C=C\2/C(=C(C(=O)N2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O
CACTVS 3.370Cc1[nH]c(/C=C/2NC(=O)C(=C/2CC(O)=O)CCC(O)=O)c(CCC(O)=O)c1CC(O)=O
ACDLabs 12.01O=C2C(=C(\C(=C\c1c(c(c(n1)C)CC(=O)O)CCC(=O)O)N2)CC(=O)O)CCC(=O)O
Name:3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
ZINC: ZINC000098207932
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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