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BioLiP Library

PDB CCD ID: BNI
Number of entries in BioLiP: 22
Chemical formula: C16 H20 N4 O4 S
InChI: InChI=1S/C16H20N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1
InChIKey: PORZMUYPQKOFQY-YDHLFZDLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1NC(=O)CCCCC2C3C(CS2)NC(=O)N3)[N+](=O)[O-]
ACDLabs 10.04O=C1NC2C(SCC2N1)CCCCC(=O)Nc3ccc([N+]([O-])=O)cc3
CACTVS 3.341[O-][N+](=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)[N+](=O)[O-]
CACTVS 3.341[O-][N+](=O)c1ccc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)cc1
Name:5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-6-YL)-PENTANOIC ACID (4-NITRO-PHENYL)-AMIDE;
BIOTINYL P-NITROANILINE
DrugBank: DB03549
ZINC: ZINC000006535889
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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