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Summary Geometry Related PDB entries

WR7

Summary

Name:	2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate
Synonyms:	apcin
Formula:	C13 H14 Cl3 N7 O4
Formal charge:	0
Formula weight:	438.654 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate
OpenEye OEToolkits	1.7.6	2-(2-methyl-5-nitro-imidazol-1-yl)ethyl N-[(1R)-2,2,2-tris(chloranyl)-1-(pyrimidin-2-ylamino)ethyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	ClC(Cl)(Cl)C(Nc1ncccn1)NC(=O)OCCn2c(cnc2C)[N+]([O-])=O
InChI	InChI	1.03	InChI=1S/C13H14Cl3N7O4/c1-8-19-7-9(23(25)26)22(8)5-6-27-12(24)21-10(13(14,15)16)20-11-17-3-2-4-18-11/h2-4,7,10H,5-6H2,1H3,(H,21,24)(H,17,18,20)/t10-/m1/s1
InChIKey	InChI	1.03	ZEXHXVOGJFGTRX-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncc(n1CCOC(=O)N[C@@H](Nc2ncccn2)C(Cl)(Cl)Cl)[N+]([O-])=O
SMILES	CACTVS	3.385	Cc1ncc(n1CCOC(=O)N[CH](Nc2ncccn2)C(Cl)(Cl)Cl)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ncc(n1CCOC(=O)N[C@H](C(Cl)(Cl)Cl)Nc2ncccn2)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	1.7.6	Cc1ncc(n1CCOC(=O)NC(C(Cl)(Cl)Cl)Nc2ncccn2)[N+](=O)[O-]

246704

PDB entries from 2025-12-24

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