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BioLiP

PDB CCD ID: 551
Number of entries in BioLiP: 10
Chemical formula: C20 H23 Cl N2 O3
InChI: InChI=1S/C20H23ClN2O3/c1-26-20(25)13-19(24)23-11-5-10-22-14-15-8-9-17(18(21)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,22H,5,10-11,13-14H2,1H3,(H,23,24)
InChIKey: MTDVIYKGVPWNHL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
OpenEye OEToolkits 1.9.2COC(=O)CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2
ACDLabs 12.01C(=O)(CC(=O)NCCCNCc1cc(c(cc1)c2ccccc2)Cl)OC
Name:methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate
ChEMBL: CHEMBL4117028
ZINC: ZINC000584905140
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)(download the PDF file).
  • 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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