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Summary Geometry Related PDB entries

TOJ

Summary

Name:	(4-amino-2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone
Formula:	C17 H18 N4 O3 S
Formal charge:	0
Formula weight:	358.415 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4-amino-2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone
OpenEye OEToolkits	2.0.7	[4-azanyl-2-[[(1~{R},2~{R},4~{S})-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(c(cc1)[N+](=O)[O-])C(=O)c2c(nc(s2)NC4C3CC(CC3)C4)N
InChI	InChI	1.03	InChI=1S/C17H18N4O3S/c18-16-15(14(22)11-3-1-2-4-13(11)21(23)24)25-17(20-16)19-12-8-9-5-6-10(12)7-9/h1-4,9-10,12H,5-8,18H2,(H,19,20)/t9-,10+,12+/m0/s1
InChIKey	InChI	1.03	JRNXAQINDCOHGS-HOSYDEDBSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)sc1C(=O)c4ccccc4[N+]([O-])=O
SMILES	CACTVS	3.385	Nc1nc(N[CH]2C[CH]3CC[CH]2C3)sc1C(=O)c4ccccc4[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C(=O)c2c(nc(s2)N[C@@H]3C[C@H]4CC[C@@H]3C4)N)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C(=O)c2c(nc(s2)NC3CC4CCC3C4)N)[N+](=O)[O-]

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PDB entries from 2026-02-11

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