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BioLiP

PDB CCD ID: U9I
Number of entries in BioLiP: 2
Chemical formula: C19 H25 Cl2 N3 O3
InChI: InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m1/s1
InChIKey: HJUAKZYKCANOOZ-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)Cc3ccc(c(c3)Cl)Cl
CACTVS 3.385COC(=O)N1CCN([C@H](CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3
ACDLabs 12.01Clc1ccc(cc1Cl)CC(=O)N1CCN(CC1CN1CCCC1)C(=O)OC
OpenEye OEToolkits 2.0.7COC(=O)N1CCN([C@@H](C1)CN2CCCC2)C(=O)Cc3ccc(c(c3)Cl)Cl
CACTVS 3.385COC(=O)N1CCN([CH](CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3
Name:methyl (3R)-4-[(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate
ChEMBL: CHEMBL277863
ZINC: ZINC000003792990
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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