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BioLiP

PDB CCD ID: YIT
Number of entries in BioLiP: 1
Chemical formula: C21 H24 N6 O2
InChI: InChI=1S/C21H24N6O2/c1-3-4-18(26-27-21(22)23)13-5-7-15(8-6-13)24-20(28)19-12-14-11-16(29-2)9-10-17(14)25-19/h5-12,25H,3-4H2,1-2H3,(H,24,28)(H4,22,23,27)/b26-18+
InChIKey: IFLKHYHIUCIDRM-NLRVBDNBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCC/C(=N\NC(=N)N)/c1ccc(cc1)NC(=O)c2cc3cc(ccc3[nH]2)OC
ACDLabs 12.01O=C(c2cc1cc(OC)ccc1n2)Nc3ccc(\C(=N\NC(=[N@H])N)CCC)cc3
CACTVS 3.370CCCC(=N\NC(N)=N)/c1ccc(NC(=O)c2[nH]c3ccc(OC)cc3c2)cc1
OpenEye OEToolkits 1.7.2CCCC(=NNC(=N)N)c1ccc(cc1)NC(=O)c2cc3cc(ccc3[nH]2)OC
CACTVS 3.370CCCC(=NNC(N)=N)c1ccc(NC(=O)c2[nH]c3ccc(OC)cc3c2)cc1
Name:N-{4-[(1E)-N-carbamimidoylbutanehydrazonoyl]phenyl}-5-methoxy-1H-indole-2-carboxamide
ZINC: ZINC000095921189
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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