SEQ2FUN

BioLiP

PDB CCD ID: AR0
Number of entries in BioLiP: 0
Chemical formula: C14 H25 N5 O3
InChI: InChI=1S/C14H23N5O3/c15-11(2-1-5-18-14(16)17)12(20)9-19-6-3-10(4-7-19)8-13(21)22/h3-4,6-7,11-12,20H,1-2,5,8-9,15H2,(H4-,16,17,18,21,22)/p+2/t11-,12+/m0/s1
InChIKey: IANDEMWLHCVUSG-NWDGAFQWSA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1c[n+](ccc1CC(=O)O)CC(C(CCCNC(=[NH2+])N)N)O
ACDLabs 12.01O=C(O)Cc1cc[n+](cc1)CC(O)C(N)CCCNC(=[NH2+])\N
OpenEye OEToolkits 1.7.0c1c[n+](ccc1CC(=O)O)C[C@H]([C@H](CCCNC(=[NH2+])N)N)O
CACTVS 3.370N[C@@H](CCCNC(N)=[NH2+])[C@H](O)C[n+]1ccc(CC(O)=O)cc1
CACTVS 3.370N[CH](CCCNC(N)=[NH2+])[CH](O)C[n+]1ccc(CC(O)=O)cc1
Name:4-amino-1-{[amino(iminio)methyl]amino}-6-[4-(carboxymethyl)pyridinium-1-yl]-1,2,3,4,6-pentadeoxy-D-erythro-hexitol
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).