RJK

1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{R})-6-bromanyl-3,4-dihydro-2~{H}-chromen-3-yl]urea

Created:	2020-09-30
Last modified:	2020-12-09

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1 entries where RJK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	51
Aromatic Bond Count	17

2D diagram of RJK

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Chemical Component Summary
Name	1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{R})-6-bromanyl-3,4-dihydro-2~{H}-chromen-3-yl]urea
Systematic Name (OpenEye OEToolkits)	1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{R})-6-bromanyl-3,4-dihydro-2~{H}-chromen-3-yl]urea
Formula	C₂₀ H₁₉ Br Cl N₅ O₂
Molecular Weight	476.754
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NCc1cnn(c1)c2ccc(NC(=O)N[CH]3COc4ccc(Br)cc4C3)cc2Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1NC(=O)NC2Cc3cc(ccc3OC2)Br)Cl)n4cc(cn4)CN
Canonical SMILES	CACTVS	3.385	NCc1cnn(c1)c2ccc(NC(=O)N[C@H]3COc4ccc(Br)cc4C3)cc2Cl
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1NC(=O)N[C@@H]2Cc3cc(ccc3OC2)Br)Cl)n4cc(cn4)CN
InChI	InChI	1.03	InChI=1S/C20H19BrClN5O2/c21-14-1-4-19-13(5-14)6-16(11-29-19)26-20(28)25-15-2-3-18(17(22)7-15)27-10-12(8-23)9-24-27/h1-5,7,9-10,16H,6,8,11,23H2,(H2,25,26,28)/t16-/m1/s1
InChIKey	InChI	1.03	DHIWXRKMNHPISE-MRXNPFEDSA-N

Related Resource References

Resource Name	Reference
PubChem	155289321

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.