SEQ2FUN

BioLiP

PDB CCD ID: QUD
Number of entries in BioLiP: 1
Chemical formula: C29 H37 N4 O2
InChI: InChI=1S/C29H36N4O2/c30-29-32-26-17-16-25(35-24-14-8-3-9-15-24)18-23(26)20-33(29)27(21-10-4-1-5-11-21)19-31-28(34)22-12-6-2-7-13-22/h3,8-9,14-18,20-22,27,30H,1-2,4-7,10-13,19H2,(H,31,34)/p+1/t27-/m0/s1
InChIKey: JJSGXQVHJOYNEC-MHZLTWQESA-O
SMILES:
SoftwareSMILES
CACTVS 3.352Nc1nc2ccc(Oc3ccccc3)cc2c[n+]1[CH](CNC(=O)C4CCCCC4)C5CCCCC5
CACTVS 3.352Nc1nc2ccc(Oc3ccccc3)cc2c[n+]1[C@@H](CNC(=O)C4CCCCC4)C5CCCCC5
ACDLabs 10.04O=C(NCC([n+]2cc3cc(Oc1ccccc1)ccc3nc2N)C4CCCCC4)C5CCCCC5
OpenEye OEToolkits 1.6.1c1ccc(cc1)Oc2ccc3c(c2)c[n+](c(n3)N)C(CNC(=O)C4CCCCC4)C5CCCCC5
OpenEye OEToolkits 1.6.1c1ccc(cc1)Oc2ccc3c(c2)c[n+](c(n3)N)[C@@H](CNC(=O)C4CCCCC4)C5CCCCC5
Name:2-AMINO-3-{(1R)-1-CYCLOHEXYL-2-[(CYCLOHEXYLCARBONYL)AMINO]ETHYL}-6-PHENOXYQUINAZOLIN-3-IUM
ZINC: ZINC000058632538
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).