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BioLiP

PDB CCD ID: J4X
Number of entries in BioLiP: 1
Chemical formula: C22 H18 N6 O
InChI: InChI=1S/C22H18N6O/c23-20(24)15-8-7-14-11-16(21(29)27-17-5-2-1-3-6-17)13-19(18(14)12-15)28-22-25-9-4-10-26-22/h1-13H,(H3,23,24)(H,27,29)(H,25,26,28)
InChIKey: MMMVHDBARFPCLX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccccc1)c4cc(Nc2ncccn2)c3cc(C(=[N@H])N)ccc3c4
CACTVS 3.385NC(=N)c1ccc2cc(cc(Nc3ncccn3)c2c1)C(=O)Nc4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)c2cc3ccc(cc3c(c2)Nc4ncccn4)C(=N)N
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc2cc(cc(c2c1)Nc3ncccn3)C(=O)Nc4ccccc4)/N
Name:6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
ChEMBL: CHEMBL104505
ZINC: ZINC000026834393
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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