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BioLiP

PDB CCD ID: 8R6
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N5 O9
InChI: InChI=1S/C22H25N5O9/c1-12-14-6-5-13(25-26-23)8-17(14)36-22(35)15(12)9-18(28)24-7-3-2-4-16(21(33)34)27(10-19(29)30)11-20(31)32/h5-6,8,16H,2-4,7,9-11H2,1H3,(H,24,28)(H,29,30)(H,31,32)(H,33,34)/t16-/m0/s1
InChIKey: PXHFYCYQDOVEPO-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=C(C(=O)Oc2c1ccc(c2)N=[N+]=[N-])CC(=O)NCCCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O
CACTVS 3.385CC1=C(CC(=O)NCCCC[CH](N(CC(O)=O)CC(O)=O)C(O)=O)C(=O)Oc2cc(ccc12)N=[N+]=[N-]
CACTVS 3.385CC1=C(CC(=O)NCCCC[C@H](N(CC(O)=O)CC(O)=O)C(O)=O)C(=O)Oc2cc(ccc12)N=[N+]=[N-]
OpenEye OEToolkits 2.0.6CC1=C(C(=O)Oc2c1ccc(c2)N=[N+]=[N-])CC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O
Name:(2S)-6-[2-(7-azido-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoylamino]-2-[bis(2-hydroxy-2-oxoethyl)amino]hexanoic 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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