SEQ2FUN

BioLiP

PDB CCD ID: 3YF
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N5 O6 S
InChI: InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)7-10(21-15)3-1-2-9-6-13(31-8-9)17(28)22-12(18(29)30)4-5-14(25)26/h6-8,12H,1-5H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
InChIKey: UNSSSMUKJOLMJV-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCc2cc3c([nH]2)N=C(NC3=O)N
CACTVS 3.385NC1=Nc2[nH]c(CCCc3csc(c3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 1.9.2c1c(csc1C(=O)NC(CCC(=O)O)C(=O)O)CCCc2cc3c([nH]2)N=C(NC3=O)N
CACTVS 3.385NC1=Nc2[nH]c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
ACDLabs 12.01N=2c3nc(CCCc1cc(sc1)C(=O)NC(CCC(O)=O)C(O)=O)cc3C(NC=2N)=O
Name:(S)-2-({4-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-2-carbonyl}-amino)-pentanedioic acid
ChEMBL: CHEMBL3628344
ZINC: ZINC000116640603
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).