SEQ2FUN

BioLiP

PDB CCD ID: A1IO1
Number of entries in BioLiP: 1
Chemical formula: C18 H26 N6 O7
InChI: InChI=1S/C18H26N6O7/c1-18(31)5-9(25)6-23(15(28)10(19)4-12(26)27)7-11(18)24-8-20-14-13(24)16(29)22(3)17(30)21(14)2/h8-11,25,31H,4-7,19H2,1-3H3,(H,26,27)/t9-,10-,11+,18+/m0/s1
InChIKey: PXCRTYLWTBRTOT-JXKOVVAVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C)c2ncn([CH]3CN(C[CH](O)C[C]3(C)O)C(=O)[CH](N)CC(O)=O)c2C1=O
OpenEye OEToolkits 2.0.7CC1(CC(CN(CC1n2cnc3c2C(=O)N(C(=O)N3C)C)C(=O)C(CC(=O)O)N)O)O
OpenEye OEToolkits 2.0.7C[C@]1(C[C@@H](CN(C[C@H]1n2cnc3c2C(=O)N(C(=O)N3C)C)C(=O)[C@H](CC(=O)O)N)O)O
CACTVS 3.385CN1C(=O)N(C)c2ncn([C@@H]3CN(C[C@@H](O)C[C@@]3(C)O)C(=O)[C@@H](N)CC(O)=O)c2C1=O
Name:(3~{S})-3-azanyl-4-[(3~{R},4~{R},6~{S})-3-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]-4-methyl-4,6-bis(oxidanyl)azepan-1-yl]-4-oxidanylidene-butanoic acid
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).