9YQ

4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide

Created:	2017-08-03
Last modified:	2017-09-06

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1 entries where 9YQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	0
Bond Count	73
Aromatic Bond Count	24

2D diagram of 9YQ

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Chemical Component Summary
Name	4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide
Systematic Name (OpenEye OEToolkits)	4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide
Formula	C₃₀ H₂₉ N₇ O₃
Molecular Weight	535.596
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(Nc3ncc4N(C)C(=O)c5cc(C)ccc5N(C)c4n3)cc2
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ncc4c(n3)N(c5ccc(cc5C(=O)N4C)C)C
Canonical SMILES	CACTVS	3.385	CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(Nc3ncc4N(C)C(=O)c5cc(C)ccc5N(C)c4n3)cc2
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ncc4c(n3)N(c5ccc(cc5C(=O)N4C)C)C
InChI	InChI	1.03	InChI=1S/C30H29N7O3/c1-5-26(38)32-20-9-7-19(8-10-20)28(39)33-21-11-13-22(14-12-21)34-30-31-17-25-27(35-30)36(3)24-15-6-18(2)16-23(24)29(40)37(25)4/h6-17H,5H2,1-4H3,(H,32,38)(H,33,39)(H,31,34,35)
InChIKey	InChI	1.03	KGXBCWANASZZQG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4206831
PubChem	129900111
ChEMBL	CHEMBL4206831

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