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BioLiP

PDB CCD ID: 3PW
Number of entries in BioLiP: 1
Chemical formula: C17 H14 Cl N5 O4
InChI: InChI=1S/C17H14ClN5O4/c1-23-5-4-19-14(23)17(15(25)21-16(26)22-17)8-20-13(24)12-7-9-6-10(18)2-3-11(9)27-12/h2-7H,8H2,1H3,(H,20,24)(H2,21,22,25,26)/t17-/m0/s1
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cn1ccnc1[C@]2(C(=O)NC(=O)N2)CNC(=O)c3cc4cc(ccc4o3)Cl
CACTVS 3.385Cn1ccnc1[C@]2(CNC(=O)c3oc4ccc(Cl)cc4c3)NC(=O)NC2=O
ACDLabs 12.01O=C2NC(=O)NC2(c1nccn1C)CNC(=O)c4oc3ccc(Cl)cc3c4
OpenEye OEToolkits 1.9.2Cn1ccnc1C2(C(=O)NC(=O)N2)CNC(=O)c3cc4cc(ccc4o3)Cl
CACTVS 3.385Cn1ccnc1[C]2(CNC(=O)c3oc4ccc(Cl)cc4c3)NC(=O)NC2=O
Name:5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide
ChEMBL: CHEMBL3358156
ZINC: ZINC000219659660
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)(download the PDF file).
  • 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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