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Summary Geometry Related PDB entries

MBY

Summary

Name:	(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-hydroxythieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol
Formula:	C12 H15 N3 O4 S
Formal charge:	0
Formula weight:	297.33 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-hydroxythieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol
OpenEye OEToolkits	1.7.6	(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-oxidanylthieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(O)c2scc(c2nc1)CN3C(CO)C(O)C(O)C3
InChI	InChI	1.03	InChI=1S/C12H15N3O4S/c16-3-7-10(18)8(17)2-15(7)1-6-4-20-11-9(6)13-5-14-12(11)19/h4-5,7-8,10,16-18H,1-3H2,(H,13,14,19)/t7-,8+,10-/m1/s1
InChIKey	InChI	1.03	UZJHCHSHAYEOTK-KHQFGBGNSA-N
SMILES_CANONICAL	CACTVS	3.370	OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2csc3c(O)ncnc23
SMILES	CACTVS	3.370	OC[CH]1[CH](O)[CH](O)CN1Cc2csc3c(O)ncnc23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1c(c2c(s1)c(ncn2)O)CN3C[C@@H]([C@@H]([C@H]3CO)O)O
SMILES	OpenEye OEToolkits	1.7.6	c1c(c2c(s1)c(ncn2)O)CN3CC(C(C3CO)O)O

222415

PDB entries from 2024-07-10

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