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BioLiP

PDB CCD ID: N4C
Number of entries in BioLiP: 1
Chemical formula: C26 H29 N7 O3
InChI: InChI=1S/C26H29N7O3/c27-18-5-7-19(8-6-18)32-26(34)17-13-22(35-20-9-1-15(2-10-20)24(28)29)33-23(14-17)36-21-11-3-16(4-12-21)25(30)31/h1-4,9-14,18-19H,5-8,27H2,(H3,28,29)(H3,30,31)(H,32,34)/t18-,19-
InChIKey: OAZHYXQXEBQDCU-WGSAOQKQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=N)N)Oc2cc(cc(n2)Oc3ccc(cc3)C(=N)N)C(=O)NC4CCC(CC4)N
ACDLabs 12.01O=C(c3cc(Oc1ccc(C(=[N@H])N)cc1)nc(Oc2ccc(C(=[N@H])N)cc2)c3)NC4CCC(N)CC4
CACTVS 3.385N[C@@H]1CC[C@H](CC1)NC(=O)c2cc(Oc3ccc(cc3)C(N)=N)nc(Oc4ccc(cc4)C(N)=N)c2
OpenEye OEToolkits 1.7.6[H]/N=C(\N)/c1ccc(cc1)Oc2nc(cc(c2)C(=O)NC3CCC(CC3)N)Oc4ccc(cc4)/C(=N\[H])/N
CACTVS 3.385N[CH]1CC[CH](CC1)NC(=O)c2cc(Oc3ccc(cc3)C(N)=N)nc(Oc4ccc(cc4)C(N)=N)c2
Name:N-(trans-4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide
ChEMBL: CHEMBL3099587
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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