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Summary Geometry Related PDB entries

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

Program	Version	Name
ACDLabs	12.01	(2S,3S)-3-(4-bromophenyl)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
OpenEye OEToolkits	2.0.7	(2~{S},3~{R})-3-(4-bromophenyl)-2-methyl-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(C)C(NC(=O)c1ncnc2[NH]ccc12)c1ccc(Br)cc1
InChI	InChI	1.06	InChI=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
InChIKey	InChI	1.06	BBYUVETWVSEHPK-ZANVPECISA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]([C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3)C(O)=O
SMILES	CACTVS	3.385	C[CH]([CH](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]([C@H](c1ccc(cc1)Br)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C(c1ccc(cc1)Br)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O

221371

PDB entries from 2024-06-19

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