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Summary Geometry Related PDB entries

AE7

Summary

Name:	(3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one
Formula:	C19 H15 N3 O3 S
Formal charge:	0
Formula weight:	365.406 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one
OpenEye OEToolkits	2.0.6	(3~{R})-3-[1-(3~{H}-1,3-benzothiazol-2-yl)-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c1ccccc1sc2n3c(O)c(c(n3)C)C4OC(=O)c5c4cccc5
InChI	InChI	1.03	InChI=1S/C19H15N3O3S/c1-10-15(16-11-6-2-3-7-12(11)18(24)25-16)17(23)22(21-10)19-20-13-8-4-5-9-14(13)26-19/h2-9,16,20,23,26H,1H3/t16-/m1/s1
InChIKey	InChI	1.03	LVLUTBWXLVGTPI-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)C4=[SH]c5ccccc5N4
SMILES	CACTVS	3.385	Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)C4=[SH]c5ccccc5N4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c(c(n(n1)C2=Sc3ccccc3N2)O)[C@H]4c5ccccc5C(=O)O4
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(n(n1)C2=Sc3ccccc3N2)O)C4c5ccccc5C(=O)O4

222415

數據於2024-07-10公開中

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