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BioLiP

PDB CCD ID: 0I2
Number of entries in BioLiP: 1
Chemical formula: C19 H23 N3 O2 S
InChI: InChI=1S/C19H23N3O2S/c20-18(21)16-11-15(13-5-2-1-3-6-13)17(25-16)12-22-19(23)14-7-4-9-24-10-8-14/h1-3,5-6,11,14H,4,7-10,12H2,(H3,20,21)(H,22,23)/t14-/m0/s1
InChIKey: PNAIELPBQAVLCK-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(sc2CNC(=O)C3CCCOCC3)C(=N)N
CACTVS 3.385NC(=N)c1sc(CNC(=O)[CH]2CCCOCC2)c(c1)c3ccccc3
OpenEye OEToolkits 2.0.7[H]/N=C(\c1cc(c(s1)CNC(=O)[C@H]2CCCOCC2)c3ccccc3)/N
CACTVS 3.385NC(=N)c1sc(CNC(=O)[C@H]2CCCOCC2)c(c1)c3ccccc3
Name:(4~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]oxepane-4-carboxamide
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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