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BioLiP

PDB CCD ID: 3YE
Number of entries in BioLiP: 1
Chemical formula: C19 H27 N5 O6
InChI: InChI=1S/C19H27N5O6/c20-19-23-16-12(17(28)24-19)10-11(21-16)6-4-2-1-3-5-7-14(25)22-13(18(29)30)8-9-15(26)27/h10,13H,1-9H2,(H,22,25)(H,26,27)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
InChIKey: MZFFIVGWDCAMQT-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2[nH]c(CCCCCCCC(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
CACTVS 3.385NC1=Nc2[nH]c(CCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 1.9.2c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCCC(=O)NC(CCC(=O)O)C(=O)O
ACDLabs 12.01N1=C(NC(=O)c2cc(nc12)CCCCCCCC(NC(C(O)=O)CCC(=O)O)=O)N
OpenEye OEToolkits 1.9.2c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
Name:(S)-2-(8-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)octanamido)pentanedioic acid
ChEMBL: CHEMBL3086866
ZINC: ZINC000103278184
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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