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BioLiP

PDB CCD ID: 3YG
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N5 O6 S
InChI: InChI=1S/C19H21N5O6S/c20-19-23-15-12(17(28)24-19)7-10(21-15)2-1-3-11-6-9(8-31-11)16(27)22-13(18(29)30)4-5-14(25)26/h6-8,13H,1-5H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
InChIKey: RMEHPWHLFJJYTB-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2[nH]c(CCCc3scc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 1.9.2c1c(csc1CCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
ACDLabs 12.01N=1c3c(C(NC=1N)=O)cc(CCCc2cc(cs2)C(=O)NC(CCC(=O)O)C(O)=O)n3
OpenEye OEToolkits 1.9.2c1c(csc1CCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.385NC1=Nc2[nH]c(CCCc3scc(c3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
Name:(S)-2-({5-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-3-carbonyl}-amino)-pentanedioic acid
ChEMBL: CHEMBL3628346
ZINC: ZINC000116645807
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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