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BioLiP

PDB CCD ID: EBO
Number of entries in BioLiP: 8
Chemical formula: C16 H24 N3 O8 P S
InChI: InChI=1S/C16H24N3O8PS/c1-9-14(20)11(10(6-18-9)8-28(25,26)27)7-19-13(16(23)24)3-5-29-4-2-12(17)15(21)22/h6-7,12-13,20H,2-5,8,17H2,1H3,(H,21,22)(H,23,24)(H2,25,26,27)/b19-7+/t12-,13-/m0/s1
InChIKey: QGHPUHOZHNBFHZ-VNBISDOUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)CP(=O)(O)O)/C=N/[C@@H](CCSCC[C@@H](C(=O)O)N)C(=O)O)O
CACTVS 3.385Cc1ncc(C[P](O)(O)=O)c(C=N[CH](CCSCC[CH](N)C(O)=O)C(O)=O)c1O
CACTVS 3.385Cc1ncc(C[P](O)(O)=O)c(C=N[C@@H](CCSCC[C@H](N)C(O)=O)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)CP(=O)(O)O)C=NC(CCSCCC(C(=O)O)N)C(=O)O)O
Name:(2~{S})-2-azanyl-4-[(3~{S})-3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonomethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-4-oxidanylidene-butyl]sulfanyl-butanoic 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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