SEQ2FUN

BioLiP

PDB CCD ID: NTX
Number of entries in BioLiP: 1
Chemical formula: C29 H34 N6 O3
InChI: InChI=1S/C29H34N6O3/c30-23-7-9-24(10-8-23)35-29(36)22-13-25(37-16-18-3-1-5-20(11-18)27(31)32)15-26(14-22)38-17-19-4-2-6-21(12-19)28(33)34/h1-6,11-15,23-24H,7-10,16-17,30H2,(H3,31,32)(H3,33,34)(H,35,36)/t23-,24-
InChIKey: UKPKEJBTCDGYRU-RQNOJGIXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH]1CC[CH](CC1)NC(=O)c2cc(OCc3cccc(c3)C(N)=N)cc(OCc4cccc(c4)C(N)=N)c2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(=N)N)COc2cc(cc(c2)OCc3cccc(c3)C(=N)N)C(=O)NC4CCC(CC4)N
OpenEye OEToolkits 1.7.6[H]/N=C(\N)/c1cc(ccc1)COc2cc(cc(c2)C(=O)NC3CCC(CC3)N)OCc4cc(ccc4)/C(=N/[H])/N
ACDLabs 12.01O=C(NC1CCC(N)CC1)c4cc(OCc2cccc(C(=[N@H])N)c2)cc(OCc3cccc(C(=[N@H])N)c3)c4
CACTVS 3.385N[C@H]1CC[C@@H](CC1)NC(=O)c2cc(OCc3cccc(c3)C(N)=N)cc(OCc4cccc(c4)C(N)=N)c2
Name:N-(trans-4-aminocyclohexyl)-3,5-bis[(3-carbamimidoylbenzyl)oxy]benzamide
ChEMBL: CHEMBL3289301
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).