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BioLiP

PDB CCD ID: YV1
Number of entries in BioLiP: 1
Chemical formula: C23 H23 Cl2 N5 O3
InChI: InChI=1S/C23H23Cl2N5O3/c24-18-7-14(8-19(25)10-18)13-33-23(32)29-5-3-16-11-30(12-17(16)4-6-29)22(31)15-1-2-20-21(9-15)27-28-26-20/h1-2,7-10,16-17H,3-6,11-13H2,(H,26,27,28)
InChIKey: ZNRUXBLWISFAAT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cc(Cl)cc(COC(=O)N2CC[CH]3CN(C[CH]3CC2)C(=O)c4ccc5[nH]nnc5c4)c1
CACTVS 3.385Clc1cc(Cl)cc(COC(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5[nH]nnc5c4)c1
ACDLabs 12.01Clc1cc(cc(Cl)c1)COC(=O)N1CCC2CN(CC2CC1)C(=O)c1cc2nn[NH]c2cc1
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)OCc5cc(cc(c5)Cl)Cl)nn[nH]2
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3CC4CCN(CCC4C3)C(=O)OCc5cc(cc(c5)Cl)Cl)nn[nH]2
Name:(3,5-dichlorophenyl)methyl (3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(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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