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Summary Geometry Related PDB entries

VGW

Summary

Name:	2-chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile
Formula:	C26 H24 Cl N7 O
Formal charge:	0
Formula weight:	485.968 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H24ClN7O/c1-26(2,25-30-13-16(14-31-25)15-4-5-15)33-21-11-23(35)34(3)22-7-6-17(10-18(21)22)32-20-8-9-29-24(27)19(20)12-28/h6-11,13-15,33H,4-5H2,1-3H3,(H,29,32)
InChIKey	InChI	1.03	NSEPTCJLWMVQFB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)C=C(NC(C)(C)c2ncc(cn2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14
SMILES	CACTVS	3.385	CN1C(=O)C=C(NC(C)(C)c2ncc(cn2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(c1ncc(cn1)C2CC2)NC3=CC(=O)N(c4c3cc(cc4)Nc5ccnc(c5C#N)Cl)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(c1ncc(cn1)C2CC2)NC3=CC(=O)N(c4c3cc(cc4)Nc5ccnc(c5C#N)Cl)C

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