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BioLiP

PDB CCD ID: ZVR
Number of entries in BioLiP: 6
Chemical formula: C21 H22 F N5 O6
InChI: InChI=1S/C21H22FN5O6/c22-13-10-11(2-1-8-27-9-7-14-17(27)19(31)26-21(23)25-14)3-4-12(13)18(30)24-15(20(32)33)5-6-16(28)29/h3-4,7,9-10,15H,1-2,5-6,8H2,(H,24,30)(H,28,29)(H,32,33)(H3,23,25,26,31)/t15-/m0/s1
InChIKey: VOXSIQHYUGLGIP-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2ccn(CCCc3ccc(c(F)c3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1
ACDLabs 12.01O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1F)CCCn1ccc2N=C(N)NC(=O)c21
OpenEye OEToolkits 2.0.7c1cc(c(cc1CCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)NC(CCC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1CCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.385NC1=Nc2ccn(CCCc3ccc(c(F)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2C(=O)N1
Name:N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]-2-fluorobenzoyl}-L-glutamic acid
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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