SEQ2FUN

BioLiP

PDB CCD ID: G71
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N5 O6 S
InChI: InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)9-10(22-16)3-1-2-4-11-5-7-14(32-11)18(29)23-13(19(30)31)6-8-15(26)27/h5,7,9,13H,1-4,6,8H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1
InChIKey: ADFLVKAWSSGDBU-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N2c3nc(CCCCc1sc(C(NC(CCC(=O)O)C(O)=O)=O)cc1)cc3C(N=C2N)=O
CACTVS 3.385NC1=NC(=O)c2cc(CCCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2N1
OpenEye OEToolkits 1.9.2c1cc(sc1CCCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.385NC1=NC(=O)c2cc(CCCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)[nH]c2N1
OpenEye OEToolkits 1.9.2c1cc(sc1CCCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
Name:N-({5-[4-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid
ChEMBL: CHEMBL590740
ZINC: ZINC000045336938
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).