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BioLiP

PDB CCD ID: XU6
Number of entries in BioLiP: 1
Chemical formula: C22 H19 Cl N6 O3
InChI: InChI=1S/C22H19ClN6O3/c23-18-4-13(7-24)3-14(5-18)12-32-22(31)29-10-16-8-28(9-17(16)11-29)21(30)15-1-2-19-20(6-15)26-27-25-19/h1-6,16-17H,8-12H2,(H,25,26,27)
InChIKey: MCZNHPZKSGSPDW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cc(COC(=O)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc(c1)C#N
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3CC4CN(CC4C3)C(=O)OCc5cc(cc(c5)Cl)C#N)nn[nH]2
ACDLabs 12.01N#Cc1cc(cc(Cl)c1)COC(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3C[C@@H]4CN(C[C@@H]4C3)C(=O)OCc5cc(cc(c5)Cl)C#N)nn[nH]2
CACTVS 3.385Clc1cc(COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)cc(c1)C#N
Name:(3-chloro-5-cyanophenyl)methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-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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