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Summary Geometry Related PDB entries

RLU

Summary

Name:	(3R)-3-(4-bromophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Formula:	C16 H13 Br N4 O3
Formal charge:	0
Formula weight:	389.203 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C16H13BrN4O3/c17-10-3-1-9(2-4-10)12(7-13(22)23)21-16(24)14-11-5-6-18-15(11)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m1/s1
InChIKey	InChI	1.06	FSOPVDVKYHLXNE-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3
SMILES	CACTVS	3.385	OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)Br
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)Br

222415

건을2024-07-10부터공개중

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