857

4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyridine-2-carboxamide

Created:	2007-08-09
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where 857 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	62
Chiral Atom Count	1
Bond Count	66
Aromatic Bond Count	22

2D diagram of 857

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	4-[[2-[[4-chloro-3-[[(1R,2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]amino]-1,3-benzoxazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide
Formula	C₂₆ H₂₆ Cl N₅ O₄
Molecular Weight	507.969
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC)c5nccc(Oc1cc2nc(oc2cc1)Nc4ccc(Cl)c(OCC3N(C)CCC3)c4)c5
SMILES	CACTVS	3.341	CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[CH]5CCCN5C)c4)nc3c2)ccn1
SMILES	OpenEye OEToolkits	1.5.0	CNC(=O)c1cc(ccn1)Oc2ccc3c(c2)nc(o3)Nc4ccc(c(c4)OCC5CCCN5C)Cl
Canonical SMILES	CACTVS	3.341	CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1
Canonical SMILES	OpenEye OEToolkits	1.5.0	CNC(=O)c1cc(ccn1)Oc2ccc3c(c2)nc(o3)Nc4ccc(c(c4)OC[C@@H]5CCC[N@]5C)Cl
InChI	InChI	1.03	InChI=1S/C26H26ClN5O4/c1-28-25(33)22-14-19(9-10-29-22)35-18-6-8-23-21(13-18)31-26(36-23)30-16-5-7-20(27)24(12-16)34-15-17-4-3-11-32(17)2/h5-10,12-14,17H,3-4,11,15H2,1-2H3,(H,28,33)(H,30,31)/t17-/m0/s1
InChIKey	InChI	1.03	KMNCFOUKJYOZIF-KRWDZBQOSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL231568
PubChem	11620410
ChEMBL	CHEMBL231568

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.