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BioLiP

PDB CCD ID: 671
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N4 O2
InChI: InChI=1S/C24H26N4O2/c25-19-12-10-17(11-13-19)15-26-24(30)27-16-23(29)28-14-4-9-22(28)21-8-3-6-18-5-1-2-7-20(18)21/h1-3,5-8,10-13,22H,4,9,14-16,25H2,(H2,26,27,30)/t22-/m1/s1
InChIKey: MRLPPIJHRIIWJS-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cccc2C3CCCN3C(=O)CNC(=O)NCc4ccc(cc4)N
ACDLabs 12.01O=C(N3C(c1cccc2c1cccc2)CCC3)CNC(=O)NCc4ccc(N)cc4
CACTVS 3.370Nc1ccc(CNC(=O)NCC(=O)N2CCC[CH]2c3cccc4ccccc34)cc1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cccc2[C@H]3CCCN3C(=O)CNC(=O)NCc4ccc(cc4)N
CACTVS 3.370Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c3cccc4ccccc34)cc1
Name:1-(4-aminobenzyl)-3-{2-[(2R)-2-(naphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl}urea
ZINC: ZINC000098208536
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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