4L7

7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one

Created:	2015-04-08
Last modified:	2015-12-02

Find Related PDB Entry
2 entries where 4L7 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	38
Chiral Atom Count	2
Bond Count	41
Aromatic Bond Count	11

2D diagram of 4L7

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one
Systematic Name (OpenEye OEToolkits)	7-[(3S,4R)-4-(5-bromanylthiophen-2-yl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
Formula	C₁₇ H₁₄ Br N₃ O₂ S
Molecular Weight	404.281
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(C1C(CNC1)c3cc2N=CNC(=O)c2cc3)c4ccc(Br)s4
SMILES	CACTVS	3.385	Brc1sc(cc1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cc1C3CNCC3C(=O)c4ccc(s4)Br)N=CNC2=O
Canonical SMILES	CACTVS	3.385	Brc1sc(cc1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cc1[C@H]3CNC[C@@H]3C(=O)c4ccc(s4)Br)N=CNC2=O
InChI	InChI	1.03	InChI=1S/C17H14BrN3O2S/c18-15-4-3-14(24-15)16(22)12-7-19-6-11(12)9-1-2-10-13(5-9)20-8-21-17(10)23/h1-5,8,11-12,19H,6-7H2,(H,20,21,23)/t11-,12+/m1/s1
InChIKey	InChI	1.03	ZYTJGVHIDBAIRI-NEPJUHHUSA-N

Related Resource References

Resource Name	Reference
PubChem	135566977, 118986993

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.