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BioLiP

PDB CCD ID: SKL
Number of entries in BioLiP: 1
Chemical formula: C21 H14 Cl N3 O4
InChI: InChI=1S/C21H14ClN3O4/c1-12-2-9-19-18(10-12)24-21(29-19)13-3-5-14(6-4-13)23-20(26)16-11-15(25(27)28)7-8-17(16)22/h2-11H,1H3,(H,23,26)
InChIKey: QOGCYSGDLXDRAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)nc(o2)c3ccc(cc3)NC(=O)c4cc(ccc4Cl)[N+](=O)[O-]
CACTVS 3.385Cc1ccc2oc(nc2c1)c3ccc(NC(=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3
ACDLabs 12.01[O-][N+](=O)c1cc(c(Cl)cc1)C(=O)Nc1ccc(cc1)c1nc2cc(C)ccc2o1
Name:2-chloro-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
ZINC: ZINC000005174228
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)(download the PDF file).
  • 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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