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BioLiP

PDB CCD ID: WR7
Number of entries in BioLiP: 1
Chemical formula: C13 H14 Cl3 N7 O4
InChI: InChI=1S/C13H14Cl3N7O4/c1-8-19-7-9(23(25)26)22(8)5-6-27-12(24)21-10(13(14,15)16)20-11-17-3-2-4-18-11/h2-4,7,10H,5-6H2,1H3,(H,21,24)(H,17,18,20)/t10-/m1/s1
InChIKey: ZEXHXVOGJFGTRX-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ncc(n1CCOC(=O)NC(C(Cl)(Cl)Cl)Nc2ncccn2)[N+](=O)[O-]
CACTVS 3.385Cc1ncc(n1CCOC(=O)N[C@@H](Nc2ncccn2)C(Cl)(Cl)Cl)[N+]([O-])=O
CACTVS 3.385Cc1ncc(n1CCOC(=O)N[CH](Nc2ncccn2)C(Cl)(Cl)Cl)[N+]([O-])=O
OpenEye OEToolkits 1.7.6Cc1ncc(n1CCOC(=O)N[C@H](C(Cl)(Cl)Cl)Nc2ncccn2)[N+](=O)[O-]
ACDLabs 12.01ClC(Cl)(Cl)C(Nc1ncccn1)NC(=O)OCCn2c(cnc2C)[N+]([O-])=O
Name:2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate;
apcin
ZINC: ZINC000008434967
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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