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A1AMU

Summary
Name:(2S,3S)-3-(4-bromophenyl)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Formula:C17 H15 Br N4 O3
Formal charge:0
Formula weight:403.23 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S,3S)-3-(4-bromophenyl)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
OpenEye OEToolkits2.0.7(2~{S},3~{R})-3-(4-bromophenyl)-2-methyl-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(C)C(NC(=O)c1ncnc2[NH]ccc12)c1ccc(Br)cc1
InChIInChI1.06InChI=1S/C17H15BrN4O3/c1-9(17(24)25)13(10-2-4-11(18)5-3-10)22-16(23)14-12-6-7-19-15(12)21-8-20-14/h2-9,13H,1H3,(H,22,23)(H,24,25)(H,19,20,21)/t9-,13-/m0/s1
InChIKeyInChI1.06BBYUVETWVSEHPK-ZANVPECISA-N
SMILES_CANONICALCACTVS3.385C[C@@H]([C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3)C(O)=O
SMILESCACTVS3.385C[CH]([CH](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H]([C@H](c1ccc(cc1)Br)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O
SMILESOpenEye OEToolkits2.0.7CC(C(c1ccc(cc1)Br)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O

221051

PDB entries from 2024-06-12

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