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BioLiP

PDB CCD ID: PP0
Number of entries in BioLiP: 1
Chemical formula: C23 H31 N3 O3
InChI: InChI=1S/C23H31N3O3/c1-5-26-18(4)20(17(3)21(26)23(28)29-6-2)22(27)25-14-12-24(13-15-25)16-19-10-8-7-9-11-19/h7-11H,5-6,12-16H2,1-4H3
InChIKey: BEPDKTMMVYTHND-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CCOC(=O)c1n(CC)c(C)c(c1C)C(=O)N2CCN(CC2)Cc3ccccc3
ACDLabs 11.02O=C(OCC)c1c(c(c(n1CC)C)C(=O)N3CCN(Cc2ccccc2)CC3)C
OpenEye OEToolkits 1.7.0CCn1c(c(c(c1C(=O)OCC)C)C(=O)N2CCN(CC2)Cc3ccccc3)C
Name:ethyl 4-[(4-benzylpiperazin-1-yl)carbonyl]-1-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
ZINC: ZINC000020861097
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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