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BioLiP

PDB CCD ID: 3YB
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N5 O6 S
InChI: InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)8-11(22-16)4-2-1-3-10-7-14(32-9-10)18(29)23-13(19(30)31)5-6-15(26)27/h7-9,13H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1
InChIKey: VMGGIKVXYOZFJO-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2[nH]c(CCCCc3csc(c3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
ACDLabs 12.01O=C(O)C(NC(=O)c1scc(c1)CCCCc3cc2C(=O)NC(=Nc2n3)N)CCC(=O)O
OpenEye OEToolkits 1.9.2c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCCc2cc3c([nH]2)N=C(NC3=O)N
OpenEye OEToolkits 1.9.2c1c(csc1C(=O)NC(CCC(=O)O)C(=O)O)CCCCc2cc3c([nH]2)N=C(NC3=O)N
CACTVS 3.385NC1=Nc2[nH]c(CCCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
Name:N-({4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid
ChEMBL: CHEMBL2158681
ZINC: ZINC000095580678
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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