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Summary Geometry Related PDB entries

8ZS

Summary

Name:	4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide
Formula:	C17 H17 N3 O3
Formal charge:	0
Formula weight:	311.335 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide
OpenEye OEToolkits	2.0.6	4-oxidanyl-~{N}-[(2~{S})-1-oxidanylpropan-2-yl]-2-phenyl-pyrrolo[1,2-a]pyrimidine-8-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccccc1c2cc(O)n3ccc(c3n2)C(NC(CO)C)=O
InChI	InChI	1.03	InChI=1S/C17H17N3O3/c1-11(10-21)18-17(23)13-7-8-20-15(22)9-14(19-16(13)20)12-5-3-2-4-6-12/h2-9,11,21-22H,10H2,1H3,(H,18,23)/t11-/m0/s1
InChIKey	InChI	1.03	ITBCNKWLEPCZJP-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](CO)NC(=O)c1ccn2c(O)cc(nc12)c3ccccc3
SMILES	CACTVS	3.385	C[CH](CO)NC(=O)c1ccn2c(O)cc(nc12)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H](CO)NC(=O)c1ccn2c1nc(cc2O)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.6	CC(CO)NC(=O)c1ccn2c1nc(cc2O)c3ccccc3

222624

数据于2024-07-17公开中

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