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Summary Geometry Related PDB entries

MP6

Summary

Name:	4-(2-cyclopropylethylidene)-9-(1H-pyrazol-4-yl)-6-{[(1R)-1,2,2-trimethylpropyl]amino}benzo[c][1,6]naphthyridin-1(4H)-one
Formula:	C26 H29 N5 O
Formal charge:	0
Formula weight:	427.541 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(2-cyclopropylethylidene)-6-{[(2R)-3,3-dimethylbutan-2-yl]amino}-9-(1H-pyrazol-4-yl)benzo[c][1,6]naphthyridin-1(4H)-one
OpenEye OEToolkits	1.7.0	4-(2-cyclopropylethylidene)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-9-(1H-pyrazol-4-yl)benzo[c][1,6]naphthyridin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C4N=C\C(=C/CC1CC1)c5nc(c3ccc(c2cnnc2)cc3c45)NC(C)C(C)(C)C
SMILES_CANONICAL	CACTVS	3.370	C[C@@H](Nc1nc2\C(=C\CC3CC3)C=NC(=O)c2c4cc(ccc14)c5c[nH]nc5)C(C)(C)C
SMILES	CACTVS	3.370	C[CH](Nc1nc2C(=CCC3CC3)C=NC(=O)c2c4cc(ccc14)c5c[nH]nc5)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C[C@H](C(C)(C)C)Nc1c2ccc(cc2c3c(n1)C(=CCC4CC4)C=NC3=O)c5c[nH]nc5
SMILES	OpenEye OEToolkits	1.7.0	CC(C(C)(C)C)Nc1c2ccc(cc2c3c(n1)C(=CCC4CC4)C=NC3=O)c5c[nH]nc5
InChI	InChI	1.03	InChI=1S/C26H29N5O/c1-15(26(2,3)4)30-24-20-10-9-17(19-13-28-29-14-19)11-21(20)22-23(31-24)18(12-27-25(22)32)8-7-16-5-6-16/h8-16H,5-7H2,1-4H3,(H,28,29)(H,30,31)/b18-8+/t15-/m1/s1
InChIKey	InChI	1.03	LURVNNDHOKNBEC-RIEVCORGSA-N

249697

PDB entries from 2026-02-25

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