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Summary Geometry Related PDB entries

310

Summary

Name:	N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide
Formula:	C27 H23 Cl N4 O3
Formal charge:	0
Formula weight:	486.95 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-{2-[4-(4-acetylphenoxy)phenyl]-5-(2-chlorophenyl)-1H-pyrrol-1-yl}-N-carbamimidoylacetamide
OpenEye OEToolkits	1.5.0	N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(=[N@H])N)Cn2c(ccc2c1ccccc1Cl)c4ccc(Oc3ccc(C(=O)C)cc3)cc4
SMILES_CANONICAL	CACTVS	3.341	CC(=O)c1ccc(Oc2ccc(cc2)c3ccc(n3CC(=O)NC(N)=N)c4ccccc4Cl)cc1
SMILES	CACTVS	3.341	CC(=O)c1ccc(Oc2ccc(cc2)c3ccc(n3CC(=O)NC(N)=N)c4ccccc4Cl)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	[H]/N=C(\N)/NC(=O)Cn1c(ccc1c2ccccc2Cl)c3ccc(cc3)Oc4ccc(cc4)C(=O)C
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C(N)NC(=O)Cn1c(ccc1c2ccccc2Cl)c3ccc(cc3)Oc4ccc(cc4)C(=O)C
InChI	InChI	1.03	InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)
InChIKey	InChI	1.03	MIEKBLPHNQZVQQ-UHFFFAOYSA-N

218853

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