SEQ2FUN

BioLiP

PDB CCD ID: E6U
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N6 O4
InChI: InChI=1S/C23H26N6O4/c24-23(25)27-10-4-9-26-22(33)18(11-14-5-2-1-3-6-14)29-21(32)15-7-8-17-16(12-15)19(30)13-20(31)28-17/h1-3,5-8,12-13,18H,4,9-11H2,(H,26,33)(H,29,32)(H4,24,25,27)(H2,28,30,31)/t18-/m0/s1
InChIKey: JBDCCMFGOOWYSC-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](C(=O)NCCCNC(=N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O
CACTVS 3.385NC(=N)NCCCNC(=O)[CH](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2
ACDLabs 12.01O=C(NCCCNC(=[N@H])N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)NCCCNC(=N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O
Name:N-[(1S)-1-benzyl-2-(3-guanidinopropylamino)-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
ZINC: ZINC000263620586
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).