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BioLiP

PDB CCD ID: JRQ
Number of entries in BioLiP: 1
Chemical formula: C16 H22 N2 O3
InChI: InChI=1S/C16H22N2O3/c1-3-21-15(19)10-14-16(20)17-8-9-18(14)11-13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3,(H,17,20)/t14-/m1/s1
InChIKey: DPGLMZMGVNDMDP-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)C[C@H]1N(CCNC1=O)Cc2ccc(C)cc2
OpenEye OEToolkits 2.0.7CCOC(=O)C[C@@H]1C(=O)NCCN1Cc2ccc(cc2)C
OpenEye OEToolkits 2.0.7CCOC(=O)CC1C(=O)NCCN1Cc2ccc(cc2)C
CACTVS 3.385CCOC(=O)C[CH]1N(CCNC1=O)Cc2ccc(C)cc2
Name:ethyl 2-[(2~{R})-1-[(4-methylphenyl)methyl]-3-oxidanylidene-piperazin-2-yl]ethanoate
ZINC: ZINC000055422027
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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