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M2Y

Summary
Name:[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
Formula:C21 H19 Cl N3 O3 P S
Formal charge:0
Formula weight:459.886 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
OpenEye OEToolkits2.0.7[(1~{S})-1-[[6-(3-chloranyl-4-methyl-phenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenyl-ethyl]phosphonic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ncnc3c1cc(c2cc(Cl)c(C)cc2)s3)NC(Cc4ccccc4)P(O)(O)=O
InChIInChI1.03InChI=1S/C21H19ClN3O3PS/c1-13-7-8-15(10-17(13)22)18-11-16-20(23-12-24-21(16)30-18)25-19(29(26,27)28)9-14-5-3-2-4-6-14/h2-8,10-12,19H,9H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m0/s1
InChIKeyInChI1.03FHHLLOYGUMAOOP-IBGZPJMESA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(cc1Cl)c2sc3ncnc(N[C@H](Cc4ccccc4)[P](O)(O)=O)c3c2
SMILESCACTVS3.385Cc1ccc(cc1Cl)c2sc3ncnc(N[CH](Cc4ccccc4)[P](O)(O)=O)c3c2
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)N[C@H](Cc4ccccc4)P(=O)(O)O
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P(=O)(O)O

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PDB entries from 2024-03-27

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