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BioLiP

PDB CCD ID: NLI
Number of entries in BioLiP: 1
Chemical formula: C18 H23 F2 N7 O3
InChI: InChI=1S/C18H23F2N7O3/c1-12-9-24-15(25-11-18(19,20)13-5-3-2-4-6-13)16(29)27(12)10-14(28)23-7-8-30-26-17(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26)
InChIKey: IDCKXHIGLKQWMM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCCONC(=[N@H])N)CN1C(=CN=C(C1=O)NCC(F)(F)c2ccccc2)C
CACTVS 3.370CC1=CN=C(NCC(F)(F)c2ccccc2)C(=O)N1CC(=O)NCCONC(N)=N
OpenEye OEToolkits 1.7.2CC1=CN=C(C(=O)N1CC(=O)NCCONC(=N)N)NCC(c2ccccc2)(F)F
OpenEye OEToolkits 1.7.2[H]/N=C(\N)/NOCCNC(=O)CN1C(=CN=C(C1=O)NCC(c2ccccc2)(F)F)C
Name:N-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}acetamide;
RWJ-671818
ChEMBL: CHEMBL1083499
ZINC: ZINC000049109415
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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