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Summary Geometry Related PDB entries

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Summary

Name:	2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide
Formula:	C28 H31 Cl2 N5 O3
Formal charge:	0
Formula weight:	556.483 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide
OpenEye OEToolkits	1.9.2	2-[[5-chloranyl-2-(4-chloranylphenoxy)phenyl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxidanylidene-ethyl]amino]-N-[2-(methylamino)ethyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(Cl)cc(c1Oc2ccc(cc2)Cl)N(CC(=O)NCCNC)CC(N(N3Cc4c(C3)cccc4)C)=O
InChI	InChI	1.03	InChI=1S/C28H31Cl2N5O3/c1-31-13-14-32-27(36)18-34(19-28(37)33(2)35-16-20-5-3-4-6-21(20)17-35)25-15-23(30)9-12-26(25)38-24-10-7-22(29)8-11-24/h3-12,15,31H,13-14,16-19H2,1-2H3,(H,32,36)
InChIKey	InChI	1.03	AOQCCSFIEWPXMC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4
SMILES	CACTVS	3.385	CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3Oc4ccc(cc4)Cl)Cl
SMILES	OpenEye OEToolkits	1.9.2	CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3Oc4ccc(cc4)Cl)Cl

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數據於2024-07-17公開中

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