E7W

(1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid

Created:	2018-02-27
Last modified:	2018-06-06

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1 entries where E7W is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	2
Bond Count	57
Aromatic Bond Count	17

2D diagram of E7W

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Chemical Component Summary
Name	(1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
Formula	C₂₂ H₂₅ N₅ O₂
Molecular Weight	391.466
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NCc1cccc(Nc2nc(N[CH]3CCCC[CH]3C(O)=O)nc4ccccc24)c1
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)c(nc(n2)NC3CCCCC3C(=O)O)Nc4cccc(c4)CN
Canonical SMILES	CACTVS	3.385	NCc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3C(O)=O)nc4ccccc24)c1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)c(nc(n2)N[C@H]3CCCC[C@H]3C(=O)O)Nc4cccc(c4)CN
InChI	InChI	1.03	InChI=1S/C22H25N5O2/c23-13-14-6-5-7-15(12-14)24-20-16-8-1-3-10-18(16)25-22(27-20)26-19-11-4-2-9-17(19)21(28)29/h1,3,5-8,10,12,17,19H,2,4,9,11,13,23H2,(H,28,29)(H2,24,25,26,27)/t17-,19+/m1/s1
InChIKey	InChI	1.03	HGCXJWRMCKMKEG-MJGOQNOKSA-N

Related Resource References

Resource Name	Reference
PubChem	134158403
ChEMBL	CHEMBL4163988

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