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Summary Geometry Related PDB entries

LD1

Summary

Name:	6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2H-1,4-benzoxazin-3(4H)-one
Formula:	C18 H13 N5 O2 S
Formal charge:	0
Formula weight:	363.393 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits	1.7.2	6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-4H-1,4-benzoxazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1Nc5c(OC1)ccc(C2=Nn4cnnc4SC2c3ccccc3)c5
InChI	InChI	1.03	InChI=1S/C18H13N5O2S/c24-15-9-25-14-7-6-12(8-13(14)20-15)16-17(11-4-2-1-3-5-11)26-18-21-19-10-23(18)22-16/h1-8,10,17H,9H2,(H,20,24)/t17-/m0/s1
InChIKey	InChI	1.03	PAZOXNQSXSODTC-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.370	O=C1COc2ccc(cc2N1)C3=Nn4cnnc4S[C@H]3c5ccccc5
SMILES	CACTVS	3.370	O=C1COc2ccc(cc2N1)C3=Nn4cnnc4S[CH]3c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc(cc1)[C@H]2C(=Nn3cnnc3S2)c4ccc5c(c4)NC(=O)CO5
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)C2C(=Nn3cnnc3S2)c4ccc5c(c4)NC(=O)CO5

223532

數據於2024-08-07公開中

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