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Summary Geometry Related PDB entries

BG0

Summary

Name:	(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile
Formula:	C18 H17 Br N4 O3
Formal charge:	0
Formula weight:	417.257 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile
OpenEye OEToolkits	2.0.6	(4~{R})-2,7,8-tris(azanyl)-4-(3-bromanyl-4,5-dimethoxy-phenyl)-4~{H}-chromene-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc3cc(C1C(=C(N)Oc2c(N)c(N)ccc12)C#N)cc(c3OC)Br
InChI	InChI	1.03	InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1
InChIKey	InChI	1.03	JXONINOYTKKXQQ-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(Br)c1OC)[C@@H]2c3ccc(N)c(N)c3OC(=C2C#N)N
SMILES	CACTVS	3.385	COc1cc(cc(Br)c1OC)[CH]2c3ccc(N)c(N)c3OC(=C2C#N)N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cc(cc(c1OC)Br)[C@@H]2c3ccc(c(c3OC(=C2C#N)N)N)N
SMILES	OpenEye OEToolkits	2.0.6	COc1cc(cc(c1OC)Br)C2c3ccc(c(c3OC(=C2C#N)N)N)N

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건을2024-07-17부터공개중

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