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BioLiP

PDB CCD ID: 3YD
Number of entries in BioLiP: 1
Chemical formula: C18 H25 N5 O6
InChI: InChI=1S/C18H25N5O6/c19-18-22-15-11(16(27)23-18)9-10(20-15)5-3-1-2-4-6-13(24)21-12(17(28)29)7-8-14(25)26/h9,12H,1-8H2,(H,21,24)(H,25,26)(H,28,29)(H4,19,20,22,23,27)/t12-/m0/s1
InChIKey: YFTJOYZLYVUUOD-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCC(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.385NC1=Nc2[nH]c(CCCCCCC(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
ACDLabs 12.01N1=C(NC(=O)c2cc(nc12)CCCCCCC(=O)NC(C(=O)O)CCC(O)=O)N
OpenEye OEToolkits 1.9.2c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.385NC1=Nc2[nH]c(CCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
Name:(S)-2-(7-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)heptanamido)pentanedioic acid
ChEMBL: CHEMBL3086865
ZINC: ZINC000103278182
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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