7WY

5-[7-(4-chlorophenyl)-1-methyl-6,7-dihydro-5H-[1,2,3]triazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine

Created:	2016-12-09
Last modified:	2017-12-13

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1 entries where 7WY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	23

2D diagram of 7WY

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Chemical Component Summary
Name	5-[7-(4-chlorophenyl)-1-methyl-6,7-dihydro-5H-[1,2,3]triazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine
Systematic Name (OpenEye OEToolkits)	5-[7-(4-chlorophenyl)-1-methyl-5,6-dihydro-[1,2,3]triazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine
Formula	C₂₂ H₁₉ Cl N₆
Molecular Weight	402.879
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c42c(c1c(C)nnn1CCN2c3ccc(cc3)Cl)ccc(c4)c5ccc(nc5)N
SMILES	CACTVS	3.385	Cc1nnn2CCN(c3ccc(Cl)cc3)c4cc(ccc4c12)c5ccc(N)nc5
SMILES	OpenEye OEToolkits	2.0.6	Cc1c-2n(nn1)CCN(c3c2ccc(c3)c4ccc(nc4)N)c5ccc(cc5)Cl
Canonical SMILES	CACTVS	3.385	Cc1nnn2CCN(c3ccc(Cl)cc3)c4cc(ccc4c12)c5ccc(N)nc5
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1c-2n(nn1)CCN(c3c2ccc(c3)c4ccc(nc4)N)c5ccc(cc5)Cl
InChI	InChI	1.03	InChI=1S/C22H19ClN6/c1-14-22-19-8-2-15(16-3-9-21(24)25-13-16)12-20(19)28(10-11-29(22)27-26-14)18-6-4-17(23)5-7-18/h2-9,12-13H,10-11H2,1H3,(H2,24,25)
InChIKey	InChI	1.03	PUTQASIWNBKTDJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4168815
PubChem	126564470
ChEMBL	CHEMBL4168815

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