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Summary Geometry Related PDB entries

3PW

Summary

Name:	5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide
Formula:	C17 H14 Cl N5 O4
Formal charge:	0
Formula weight:	387.777 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide
OpenEye OEToolkits	1.9.2	5-chloranyl-N-[[(4S)-4-(1-methylimidazol-2-yl)-2,5-bis(oxidanylidene)imidazolidin-4-yl]methyl]-1-benzofuran-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2NC(=O)NC2(c1nccn1C)CNC(=O)c4oc3ccc(Cl)cc3c4
InChI	InChI	1.03	InChI=1S/C17H14ClN5O4/c1-23-5-4-19-14(23)17(15(25)21-16(26)22-17)8-20-13(24)12-7-9-6-10(18)2-3-11(9)27-12/h2-7H,8H2,1H3,(H,20,24)(H2,21,22,25,26)/t17-/m0/s1
InChIKey	InChI	1.03	NPWGFJCNOCYDSO-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ccnc1[C@]2(CNC(=O)c3oc4ccc(Cl)cc4c3)NC(=O)NC2=O
SMILES	CACTVS	3.385	Cn1ccnc1[C]2(CNC(=O)c3oc4ccc(Cl)cc4c3)NC(=O)NC2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cn1ccnc1[C@]2(C(=O)NC(=O)N2)CNC(=O)c3cc4cc(ccc4o3)Cl
SMILES	OpenEye OEToolkits	1.9.2	Cn1ccnc1C2(C(=O)NC(=O)N2)CNC(=O)c3cc4cc(ccc4o3)Cl

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건을2024-07-17부터공개중

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