7B7

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

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

Find Related PDB Entry
1 entries where 7B7 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	56
Aromatic Bond Count	12

2D diagram of 7B7

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
Systematic Name (OpenEye OEToolkits)	1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]urea
Formula	C₂₁ H₂₆ N₄ O₃
Molecular Weight	382.456
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N2C(c1c(OC)cccc1)CCC2)CNC(=O)NCc3ccc(N)cc3
SMILES	CACTVS	3.370	COc1ccccc1[CH]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3
SMILES	OpenEye OEToolkits	1.7.6	COc1ccccc1C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N
Canonical SMILES	CACTVS	3.370	COc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N
InChI	InChI	1.03	InChI=1S/C21H26N4O3/c1-28-19-7-3-2-5-17(19)18-6-4-12-25(18)20(26)14-24-21(27)23-13-15-8-10-16(22)11-9-15/h2-3,5,7-11,18H,4,6,12-14,22H2,1H3,(H2,23,24,27)/t18-/m1/s1
InChIKey	InChI	1.03	VJEMAKQKNYWEFQ-GOSISDBHSA-N

Related Resource References

Resource Name	Reference
PubChem	72771089

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.