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BioLiP

PDB CCD ID: 0CB
Number of entries in BioLiP: 2
Chemical formula: C27 H31 N5 O5 S
InChI: InChI=1S/C27H31N5O5S/c1-18(28)31-12-10-25(11-13-31)37-24-8-6-23(7-9-24)32(38(35,36)17-26(33)34)16-19-2-3-20-4-5-21(27(29)30)15-22(20)14-19/h2-9,14-15,25,28H,10-13,16-17H2,1H3,(H3,29,30)(H,33,34)/b28-18+
InChIKey: NPBKHEMDWREFJJ-MTDXEUNCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C(\C)/N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c3)/C(=N\[H])/N)S(=O)(=O)CC(=O)O
CACTVS 3.370CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c3)C(N)=N)[S](=O)(=O)CC(O)=O
OpenEye OEToolkits 1.7.6CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c3)C(=N)N)S(=O)(=O)CC(=O)O
ACDLabs 12.01O=C(O)CS(=O)(=O)N(c2ccc(OC1CCN(C(=[N@H])C)CC1)cc2)Cc4cc3cc(C(=[N@H])N)ccc3cc4
Name:{[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic 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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