728

1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl}urea

Created:	2013-02-15
Last modified:	2014-02-19

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1 entries where 728 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	12

2D diagram of 728

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Chemical Component Summary
Name	1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
Systematic Name (OpenEye OEToolkits)	1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]urea
Formula	C₂₀ H₂₃ Br N₄ O₂
Molecular Weight	431.326
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N2C(c1c(Br)cccc1)CCC2)CNC(=O)NCc3ccc(N)cc3
SMILES	CACTVS	3.370	Nc1ccc(CNC(=O)NCC(=O)N2CCC[CH]2c3ccccc3Br)cc1
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)Br
Canonical SMILES	CACTVS	3.370	Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c3ccccc3Br)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)Br
InChI	InChI	1.03	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	InChI	1.03	QASXSMHVNVTEBM-GOSISDBHSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3799597
PubChem	67255983
ChEMBL	CHEMBL3799597

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.