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BioLiP

PDB CCD ID: 3FI
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N4 O5
InChI: InChI=1S/C16H18N4O5/c21-14-8-13(19-16(24)20-14)10-17-5-2-6-25-18-9-11-3-1-4-12(7-11)15(22)23/h1,3-4,7-9,17H,2,5-6,10H2,(H,22,23)(H2,19,20,21,24)/b18-9+
InChIKey: DNNMFLCWPRQYIC-GIJQJNRQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=O)O)\C=N\OCCCNCC2=CC(=O)NC(=O)N2
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=O)O)C=NOCCCNCC2=CC(=O)NC(=O)N2
CACTVS 3.341OC(=O)c1cccc(C=NOCCCNCC2=CC(=O)NC(=O)N2)c1
CACTVS 3.341OC(=O)c1cccc(\C=N\OCCCNCC2=CC(=O)NC(=O)N2)c1
ACDLabs 10.04O=C1NC(=CC(=O)N1)CNCCCO\N=C\c2cccc(C(=O)O)c2
Name:3-{(E)-[(3-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}propoxy)imino]methyl}benzoic acid
ChEMBL: CHEMBL1213370
ZINC: ZINC000058592582
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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