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Summary Geometry Related PDB entries

1M6

Summary

Name:	3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile
Formula:	C21 H20 N4 O2
Formal charge:	0
Formula weight:	360.409 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile
OpenEye OEToolkits	1.7.6	3-[(4R)-2'-azanyl-1',2,2-trimethyl-5'-oxidanylidene-spiro[3H-chromene-4,4'-imidazole]-6-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cccc(c1)c4ccc3OC(CC2(N=C(N(C2=O)C)N)c3c4)(C)C
InChI	InChI	1.03	InChI=1S/C21H20N4O2/c1-20(2)12-21(18(26)25(3)19(23)24-21)16-10-15(7-8-17(16)27-20)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)/t21-/m1/s1
InChIKey	InChI	1.03	LASIJFPKQNWUQE-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.370	CN1C(=N[C@@]2(CC(C)(C)Oc3ccc(cc23)c4cccc(c4)C#N)C1=O)N
SMILES	CACTVS	3.370	CN1C(=N[C]2(CC(C)(C)Oc3ccc(cc23)c4cccc(c4)C#N)C1=O)N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1(C[C@@]2(c3cc(ccc3O1)c4cccc(c4)C#N)C(=O)N(C(=N2)N)C)C
SMILES	OpenEye OEToolkits	1.7.6	CC1(CC2(c3cc(ccc3O1)c4cccc(c4)C#N)C(=O)N(C(=N2)N)C)C

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