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BioLiP

PDB CCD ID: BEP
Number of entries in BioLiP: 5
Chemical formula: C24 H34 N2 O
InChI: InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m0/s1
InChIKey: UIEATEWHFDRYRU-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)COC[C@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
OpenEye OEToolkits 1.5.0CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3
OpenEye OEToolkits 1.5.0CC(C)COC[C@H](C[N@@](Cc1ccccc1)c2ccccc2)N3CCCC3
ACDLabs 10.04O(CC(C)C)CC(N1CCCC1)CN(c2ccccc2)Cc3ccccc3
CACTVS 3.341CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
Name:1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE;
BEPRIDIL
ChEMBL: CHEMBL251075
ZINC: ZINC000003830283
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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