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BioLiP

PDB CCD ID: YIR
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N7 O3
InChI: InChI=1S/C20H19N7O3/c21-20(22)26-25-15-5-1-3-11-9-13(7-8-14(11)15)23-19(28)16-10-12-4-2-6-17(27(29)30)18(12)24-16/h2,4,6-10,24H,1,3,5H2,(H,23,28)(H4,21,22,26)/b25-15+
InChIKey: CFOWEKJDEFRRLQ-MFKUBSTISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc2cc([nH]c2c(c1)[N+](=O)[O-])C(=O)Nc3ccc4c(c3)CCCC4=NNC(=N)N
OpenEye OEToolkits 1.7.2[H]/N=C(\N)/N/N=C/1\CCCc2c1ccc(c2)NC(=O)c3cc4cccc(c4[nH]3)[N+](=O)[O-]
CACTVS 3.370NC(=N)NN=C1CCCc2cc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)ccc12
ACDLabs 12.01[O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc4ccc3\C(=N\NC(=[N@H])N)CCCc3c4
CACTVS 3.370NC(=N)N/N=C/1CCCc2cc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)ccc/12
Name:(E)-N-(5-(2-CARBAMIMIDOYLHYDRAZONO)-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-7-NITRO-1H-INDOLE-2-CARBOXAMIDE
ZINC: ZINC000095920501
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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