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BioLiP

PDB CCD ID: C4Y
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N4 O2
InChI: InChI=1S/C20H24N4O2/c21-17-10-8-15(9-11-17)13-22-20(26)23-14-19(25)24-12-4-7-18(24)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14,21H2,(H2,22,23,26)/t18-/m1/s1
InChIKey: DBVKUBKWQMJAPI-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N
CACTVS 3.385Nc1ccc(CNC(=O)NCC(=O)N2CCC[CH]2c3ccccc3)cc1
ACDLabs 12.01N(Cc1ccc(cc1)N)C(=O)NCC(=O)N2CCCC2c3ccccc3
CACTVS 3.385Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c3ccccc3)cc1
Name:1-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}urea
ChEMBL: CHEMBL3799575
ZINC: ZINC000584905531
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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