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BioLiP

PDB CCD ID: GHW
Number of entries in BioLiP: 2
Chemical formula: C19 H18 N4 O6 S2
InChI: InChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1
InChIKey: XZCPGLYOPFIZBL-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1sc2N=C(N)NC(=O)c2c1Sc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)c3ccc(Sc1c(sc2N=C(NC(=O)c12)N)C)cc3)CCC(=O)O
CACTVS 3.341Cc1sc2N=C(N)NC(=O)c2c1Sc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c2c(s1)N=C(NC2=O)N)Sc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0Cc1c(c2c(s1)N=C(NC2=O)N)Sc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
Name:N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid
ChEMBL: CHEMBL562369
ZINC: ZINC000039274608
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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