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BioLiP

PDB CCD ID: NIP
Number of entries in BioLiP: 2
Chemical formula: C14 H16 I N2 O6
InChI: InChI=1S/C14H17IN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)/p-1
InChIKey: LKGGMBQFWIIXJM-UHFFFAOYSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(cc(c(c1[N+](=O)[O-])O)I)CC(=O)NCCCCCC(=O)[O-]
CACTVS 3.341Oc1c(I)cc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O
ACDLabs 10.04Ic1cc(cc([N+]([O-])=O)c1O)CC(=O)NCCCCCC([O-])=O
Name:4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION
DrugBank: DB08273
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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