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Summary Geometry Related PDB entries

1M4

Summary

Name:	(4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one
Formula:	C14 H16 Br N3 O2
Formal charge:	0
Formula weight:	338.2 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one
OpenEye OEToolkits	1.7.6	(4R)-2'-azanyl-6-bromanyl-2,2,3'-trimethyl-spiro[3H-chromene-4,5'-imidazole]-4'-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc3ccc2OC(CC1(N=C(N(C1=O)C)N)c2c3)(C)C
InChI	InChI	1.03	InChI=1S/C14H16BrN3O2/c1-13(2)7-14(11(19)18(3)12(16)17-14)9-6-8(15)4-5-10(9)20-13/h4-6H,7H2,1-3H3,(H2,16,17)/t14-/m1/s1
InChIKey	InChI	1.03	GCJNGEZDKLVQNN-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.370	CN1C(=N[C@@]2(CC(C)(C)Oc3ccc(Br)cc23)C1=O)N
SMILES	CACTVS	3.370	CN1C(=N[C]2(CC(C)(C)Oc3ccc(Br)cc23)C1=O)N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1(C[C@@]2(c3cc(ccc3O1)Br)C(=O)N(C(=N2)N)C)C
SMILES	OpenEye OEToolkits	1.7.6	CC1(CC2(c3cc(ccc3O1)Br)C(=O)N(C(=N2)N)C)C

222926

數據於2024-07-24公開中

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