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Summary Geometry Related PDB entries

8L1

Summary

Name:	N-{4-chloro-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl}-N'-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea
Formula:	C22 H20 Cl F3 N4 O2 S
Formal charge:	0
Formula weight:	496.933 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{4-chloro-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl}-N'-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea
OpenEye OEToolkits	2.0.6	1-[4-chloranyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]-3-[2-[3-[(~{E})-~{C}-methyl-~{N}-oxidanyl-carbonimidoyl]phenyl]propan-2-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cccc(C(\C)=N\O)c1)C(C)(C)NC(=O)Nc2cc(c(cc2)Cl)c3nc(cs3)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C22H20ClF3N4O2S/c1-12(30-32)13-5-4-6-14(9-13)21(2,3)29-20(31)27-15-7-8-17(23)16(10-15)19-28-18(11-33-19)22(24,25)26/h4-11,32H,1-3H3,(H2,27,29,31)/b30-12+
InChIKey	InChI	1.03	RTMPYAODZXTXJR-PNQUVVCRSA-N
SMILES_CANONICAL	CACTVS	3.385	C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)c3scc(n3)C(F)(F)F
SMILES	CACTVS	3.385	CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)c3scc(n3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)c3nc(cs3)C(F)(F)F)Cl
SMILES	OpenEye OEToolkits	2.0.6	CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)c3nc(cs3)C(F)(F)F)Cl

223532

건을2024-08-07부터공개중

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