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

AIU

Summary

Name:	(2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL
Synonyms:	COMPOUND 16
Formula:	C28 H31 N O4 S
Formal charge:	0
Formula weight:	477.615 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S,3R)-2-(4-{2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
OpenEye OEToolkits	1.5.0	(2S,3R)-2-[4-[2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCCN3CC(C)C(C)C3)cc4)cc(O)cc5
SMILES_CANONICAL	CACTVS	3.341	C[C@@H]1CN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C[C@H]1C
SMILES	CACTVS	3.341	C[CH]1CN(CCOc2ccc(cc2)[CH]3Oc4ccc(O)cc4S[CH]3c5ccc(O)cc5)C[CH]1C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H]1CN(C[C@H]1C)CCOc2ccc(cc2)[C@H]3[C@H](Sc4cc(ccc4O3)O)c5ccc(cc5)O
SMILES	OpenEye OEToolkits	1.5.0	CC1CN(CC1C)CCOc2ccc(cc2)C3C(Sc4cc(ccc4O3)O)c5ccc(cc5)O
InChI	InChI	1.03	InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27+,28-/m1/s1
InChIKey	InChI	1.03	COJFASLRENZFLP-FNZLKOBSSA-N

221371

PDB entries from 2024-06-19

PDB statistics

PDBj update info

Contact PDBj

numon