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BioLiP

PDB CCD ID: NT4
Number of entries in BioLiP: 1
Chemical formula: C27 H30 N6 O3
InChI: InChI=1S/C27H30N6O3/c28-19-5-7-20(8-6-19)33-27(34)18-13-23(35-21-9-1-16(2-10-21)25(29)30)15-24(14-18)36-22-11-3-17(4-12-22)26(31)32/h1-4,9-15,19-20H,5-8,28H2,(H3,29,30)(H3,31,32)(H,33,34)/t19-,20-
InChIKey: PCTUHSSCHRLPLB-MXVIHJGJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C(\N)/c1ccc(cc1)Oc2cc(cc(c2)C(=O)NC3CCC(CC3)N)Oc4ccc(cc4)/C(=N/[H])/N
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=N)N)Oc2cc(cc(c2)Oc3ccc(cc3)C(=N)N)C(=O)NC4CCC(CC4)N
CACTVS 3.385N[C@H]1CC[C@@H](CC1)NC(=O)c2cc(Oc3ccc(cc3)C(N)=N)cc(Oc4ccc(cc4)C(N)=N)c2
ACDLabs 12.01O=C(NC1CCC(N)CC1)c4cc(Oc2ccc(C(=[N@H])N)cc2)cc(Oc3ccc(C(=[N@H])N)cc3)c4
CACTVS 3.385N[CH]1CC[CH](CC1)NC(=O)c2cc(Oc3ccc(cc3)C(N)=N)cc(Oc4ccc(cc4)C(N)=N)c2
Name:N-(trans-4-aminocyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)benzamide
ChEMBL: CHEMBL3289023
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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