English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

IMQ

Summary

Name:	(2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3,4-diol
Formula:	C15 H18 N2 O3
Formal charge:	0
Formula weight:	274.315 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3,4-diol
OpenEye OEToolkits	1.5.0	(1S,2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OCC3N(Cc2cccc1c2nccc1)CC(O)C3O
SMILES_CANONICAL	CACTVS	3.341	OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2cccc3cccnc23
SMILES	CACTVS	3.341	OC[CH]1[CH](O)[CH](O)CN1Cc2cccc3cccnc23
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc2cccnc2c(c1)C[N@]3C[C@@H]([C@@H]([C@H]3CO)O)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc2cccnc2c(c1)CN3CC(C(C3CO)O)O
InChI	InChI	1.03	InChI=1S/C15H18N2O3/c18-9-12-15(20)13(19)8-17(12)7-11-4-1-3-10-5-2-6-16-14(10)11/h1-6,12-13,15,18-20H,7-9H2/t12-,13+,15-/m1/s1
InChIKey	InChI	1.03	MZDAWIBFZPTLPG-VNHYZAJKSA-N

222624

数据于2024-07-17公开中

PDB statistics

PDBj update info

Contact PDBj

numon