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BioLiP

PDB CCD ID: 728
Number of entries in BioLiP: 1
Chemical formula: C20 H23 Br N4 O2
InChI: InChI=1S/C20H23BrN4O2/c21-17-5-2-1-4-16(17)18-6-3-11-25(18)19(26)13-24-20(27)23-12-14-7-9-15(22)10-8-14/h1-2,4-5,7-10,18H,3,6,11-13,22H2,(H2,23,24,27)/t18-/m1/s1
InChIKey: QASXSMHVNVTEBM-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)Br
CACTVS 3.370Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c3ccccc3Br)cc1
CACTVS 3.370Nc1ccc(CNC(=O)NCC(=O)N2CCC[CH]2c3ccccc3Br)cc1
ACDLabs 12.01O=C(N2C(c1c(Br)cccc1)CCC2)CNC(=O)NCc3ccc(N)cc3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)Br
Name:1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
ChEMBL: CHEMBL3799597
ZINC: ZINC000098208560
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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