JBS

1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol

Created:	2018-08-29
Last modified:	2019-04-03

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1 entries where JBS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	1
Bond Count	76
Aromatic Bond Count	27

2D diagram of JBS

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Chemical Component Summary
Name	1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol
Systematic Name (OpenEye OEToolkits)	1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3~{S})-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-2-methyl-propan-2-ol
Formula	C₃₀ H₃₂ N₆ O₃
Molecular Weight	524.613
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O5CCN(c3c1cc(ccc1nc(c2cnn(CC(C)(O)C)c2)n3)c4c(C)onc4C)C(C5)c6ccccc6
SMILES	CACTVS	3.385	Cc1onc(C)c1c2ccc3nc(nc(N4CCOC[CH]4c5ccccc5)c3c2)c6cnn(CC(C)(C)O)c6
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(on1)C)c2ccc3c(c2)c(nc(n3)c4cnn(c4)CC(C)(C)O)N5CCOCC5c6ccccc6
Canonical SMILES	CACTVS	3.385	Cc1onc(C)c1c2ccc3nc(nc(N4CCOC[C@@H]4c5ccccc5)c3c2)c6cnn(CC(C)(C)O)c6
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(on1)C)c2ccc3c(c2)c(nc(n3)c4cnn(c4)CC(C)(C)O)N5CCOC[C@@H]5c6ccccc6
InChI	InChI	1.03	InChI=1S/C30H32N6O3/c1-19-27(20(2)39-34-19)22-10-11-25-24(14-22)29(36-12-13-38-17-26(36)21-8-6-5-7-9-21)33-28(32-25)23-15-31-35(16-23)18-30(3,4)37/h5-11,14-16,26,37H,12-13,17-18H2,1-4H3/t26-/m1/s1
InChIKey	InChI	1.03	SUFVOUWYHJXPBW-AREMUKBSSA-N

Related Resource References

Resource Name	Reference
PubChem	129166067

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.