SEQ2FUN

BioLiP

PDB CCD ID: TO7
Number of entries in BioLiP: 2
Chemical formula: C17 H18 N4 O3 S
InChI: InChI=1S/C17H18N4O3S/c18-16-15(14(22)11-3-1-2-4-13(11)21(23)24)25-17(20-16)19-12-8-9-5-6-10(12)7-9/h1-4,9-10,12H,5-8,18H2,(H,19,20)/t9-,10+,12+/m1/s1
InChIKey: JRNXAQINDCOHGS-SCVCMEIPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)c2c(nc(s2)N[C@H]3C[C@@H]4CC[C@H]3C4)N)[N+](=O)[O-]
ACDLabs 12.01c4ccc(c(C(c1sc(nc1N)NC3C2CCC(C2)C3)=O)c4)[N+]([O-])=O
CACTVS 3.385Nc1nc(N[CH]2C[CH]3CC[CH]2C3)sc1C(=O)c4ccccc4[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)c2c(nc(s2)NC3CC4CCC3C4)N)[N+](=O)[O-]
CACTVS 3.385Nc1nc(N[C@H]2C[C@@H]3CC[C@H]2C3)sc1C(=O)c4ccccc4[N+]([O-])=O
Name:(4-amino-2-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone;
MC180295
ChEMBL: CHEMBL4764481
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).