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BioLiP

PDB CCD ID: XHQ
Number of entries in BioLiP: 1
Chemical formula: C21 H19 Cl2 N5 O4
InChI: InChI=1S/C21H19Cl2N5O4/c22-14-3-12(4-15(23)6-14)8-31-20(30)28-10-21(11-28)7-16(9-32-21)24-19(29)13-1-2-17-18(5-13)26-27-25-17/h1-6,16H,7-11H2,(H,24,29)(H,25,26,27)
InChIKey: OAHNIUIHQZJKPW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N[C@H]3CC4(CN(C4)C(=O)OCc5cc(cc(c5)Cl)Cl)OC3)[nH]nn2
CACTVS 3.385Clc1cc(Cl)cc(COC(=O)N2CC3(C[CH](CO3)NC(=O)c4ccc5nn[nH]c5c4)C2)c1
ACDLabs 12.01Clc1cc(cc(Cl)c1)COC(=O)N1CC2(C1)CC(NC(=O)c1ccc3nn[NH]c3c1)CO2
CACTVS 3.385Clc1cc(Cl)cc(COC(=O)N2CC3(C[C@@H](CO3)NC(=O)c4ccc5nn[nH]c5c4)C2)c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)NC3CC4(CN(C4)C(=O)OCc5cc(cc(c5)Cl)Cl)OC3)[nH]nn2
Name:(3,5-dichlorophenyl)methyl (7R)-7-[(1H-benzotriazole-6-carbonyl)amino]-5-oxa-2-azaspiro[3.4]octane-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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