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BioLiP

PDB CCD ID: 1UF
Number of entries in BioLiP: 5
Chemical formula: C19 H18 Cl N5 O6 S
InChI: InChI=1S/C19H18ClN5O6S/c1-7-14(13-15(22-7)24-19(21)25-17(13)29)32-8-2-3-9(10(20)6-8)16(28)23-11(18(30)31)4-5-12(26)27/h2-3,6,11H,4-5H2,1H3,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t11-/m0/s1
InChIKey: DTVBRZFMWHDIOO-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1[nH]c2N=C(N)NC(=O)c2c1Sc3ccc(c(Cl)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)C(NC(=O)c3ccc(Sc1c(nc2N=C(N)NC(=O)c12)C)cc3Cl)CCC(=O)O
CACTVS 3.370Cc1[nH]c2N=C(N)NC(=O)c2c1Sc3ccc(c(Cl)c3)C(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c2c([nH]1)N=C(NC2=O)N)Sc3ccc(c(c3)Cl)C(=O)NC(CCC(=O)O)C(=O)O
Name:N-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutamic acid
ChEMBL: CHEMBL224868
ZINC: ZINC000013586664
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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