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BioLiP

PDB CCD ID: FXV
Number of entries in BioLiP: 1
Chemical formula: C25 H27 N4 O4
InChI: InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/p+1/t16-,22-/m1/s1
InChIKey: PFGVNLZDWRZPJW-OPAMFIHVSA-O
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OC)C(Cc1cc(C(=[NH2+])\N)ccc1)C(NC(=O)c3ccc(c2cc[n+]([O-])cc2)cc3)C
OpenEye OEToolkits 1.5.0CC(C(Cc1cccc(c1)C(=[NH2+])N)C(=O)OC)NC(=O)c2ccc(cc2)c3cc[n+](cc3)[O-]
CACTVS 3.341COC(=O)[C@H](Cc1cccc(c1)C(N)=[NH2+])[C@@H](C)NC(=O)c2ccc(cc2)c3cc[n+]([O-])cc3
CACTVS 3.341COC(=O)[CH](Cc1cccc(c1)C(N)=[NH2+])[CH](C)NC(=O)c2ccc(cc2)c3cc[n+]([O-])cc3
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](Cc1cccc(c1)C(=[NH2+])N)C(=O)OC)NC(=O)c2ccc(cc2)c3cc[n+](cc3)[O-]
Name:METHYL-3-(4'-N-OXOPYRIDYLPHENOYL)-3-METHYL-2-(M-AMIDINOBENZYL)-PROPIONATE;
FXV673
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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