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BioLiP

PDB CCD ID: 2XB
Number of entries in BioLiP: 19
Chemical formula: C19 H19 N5 O6
InChI: InChI=1S/C19H19N5O6/c20-19-23-15-14(17(28)24-19)11(8-21-15)7-9-1-3-10(4-2-9)16(27)22-12(18(29)30)5-6-13(25)26/h1-4,8,12H,5-7H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t12-/m0/s1
InChIKey: VDHBMZRBPMTLGE-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(O)c2c(Cc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c[nH]c2n1
ACDLabs 12.01O=C(O)C(NC(=O)c1ccc(cc1)Cc3c2c(nc(nc2O)N)nc3)CCC(=O)O
OpenEye OEToolkits 1.7.6c1cc(ccc1Cc2c[nH]c3c2c(nc(n3)N)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.385Nc1nc(O)c2c(Cc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2n1
OpenEye OEToolkits 1.7.6c1cc(ccc1Cc2c[nH]c3c2c(nc(n3)N)O)C(=O)NC(CCC(=O)O)C(=O)O
Name:N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid
ChEMBL: CHEMBL2426247
ZINC: ZINC000038262552
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)(download the PDF file).
  • 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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