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BioLiP

PDB CCD ID: NFN
Number of entries in BioLiP: 2
Chemical formula: C21 H21 N2 O5 S
InChI: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/p-1/t15-,16+,19-/m1/s1
InChIKey: GPXLMGHLHQJAGZ-JTDSTZFVSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-]
OpenEye OEToolkits 1.5.0CCOc1ccc2ccccc2c1C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-]
ACDLabs 10.04O=C([O-])C3N4C(=O)C(NC(=O)c2c1ccccc1ccc2OCC)C4SC3(C)C
CACTVS 3.341CCOc1ccc2ccccc2c1C(=O)N[CH]3[CH]4SC(C)(C)[CH](N4C3=O)C([O-])=O
CACTVS 3.341CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C([O-])=O
Name:6-[[(2-ETHOXY-1-NAPHTHALENYL)CARBONYL]AMINO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE
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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