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Summary Geometry Related PDB entries

PMU

Summary

Name:	(3S,4S)-1-{3-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-4-hydroxyphenyl}pyrrolidine-3,4-diol
Formula:	C17 H22 N4 O3
Formal charge:	0
Formula weight:	330.382 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S,4S)-1-{3-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-4-hydroxyphenyl}pyrrolidine-3,4-diol
OpenEye OEToolkits	1.7.2	(3S,4S)-1-[3-(2-azanyl-6-propan-2-yl-pyrimidin-4-yl)-4-oxidanyl-phenyl]pyrrolidine-3,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(cc(nc1N)c2c(O)ccc(c2)N3CC(O)C(O)C3)C(C)C
SMILES_CANONICAL	CACTVS	3.370	CC(C)c1cc(nc(N)n1)c2cc(ccc2O)N3C[C@H](O)[C@@H](O)C3
SMILES	CACTVS	3.370	CC(C)c1cc(nc(N)n1)c2cc(ccc2O)N3C[CH](O)[CH](O)C3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CC(C)c1cc(nc(n1)N)c2cc(ccc2O)N3C[C@@H]([C@H](C3)O)O
SMILES	OpenEye OEToolkits	1.7.2	CC(C)c1cc(nc(n1)N)c2cc(ccc2O)N3CC(C(C3)O)O
InChI	InChI	1.03	InChI=1S/C17H22N4O3/c1-9(2)12-6-13(20-17(18)19-12)11-5-10(3-4-14(11)22)21-7-15(23)16(24)8-21/h3-6,9,15-16,22-24H,7-8H2,1-2H3,(H2,18,19,20)/t15-,16-/m0/s1
InChIKey	InChI	1.03	VIUGBRHEHAGOFV-HOTGVXAUSA-N

218853

PDB entries from 2024-04-24

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