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Summary Geometry Related PDB entries

K70

Summary

Name:	10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium
Formula:	C19 H16 N3 O2 S
Formal charge:	1
Formula weight:	350.414 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium
OpenEye OEToolkits	2.0.6	4-(9$l^{4}-thia-4-aza-2-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1,3,5,7,9,11,13-heptaen-2-ylmethyl)-~{N}-oxidanyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(NO)c4ccc(C[n+]3c1ccccc1sc2cccnc23)cc4
InChI	InChI	1.03	InChI=1S/C19H15N3O2S/c23-19(21-24)14-9-7-13(8-10-14)12-22-15-4-1-2-5-16(15)25-17-6-3-11-20-18(17)22/h1-11,25H,12H2,(H-,21,23,24)/p+1
InChIKey	InChI	1.03	AIQWDXVAECMLSN-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	ONC(=O)c1ccc(C[N+]2=C3C=CC=CC3=[SH]c4cccnc24)cc1
SMILES	CACTVS	3.385	ONC(=O)c1ccc(C[N+]2=C3C=CC=CC3=[SH]c4cccnc24)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc2c(nc1)[N+](=C3C=CC=CC3=S2)Cc4ccc(cc4)C(=O)NO
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(nc1)[N+](=C3C=CC=CC3=S2)Cc4ccc(cc4)C(=O)NO

222415

건을2024-07-10부터공개중

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