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Summary Geometry Related PDB entries

E4D

Summary

Name:	(2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHYDRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL
Synonyms:	COMPOUND 4-D
Formula:	C27 H29 N O4 S
Formal charge:	0
Formula weight:	463.588 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S,3R)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
OpenEye OEToolkits	1.5.0	(2S,3R)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCCN3CCCCC3)cc4)cc(O)cc5
SMILES_CANONICAL	CACTVS	3.341	Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CCCCC5)cc4
SMILES	CACTVS	3.341	Oc1ccc(cc1)[CH]2Sc3cc(O)ccc3O[CH]2c4ccc(OCCN5CCCCC5)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1[C@@H]2[C@@H](Oc3ccc(cc3S2)O)c4ccc(cc4)OCCN5CCCCC5)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C2C(Oc3ccc(cc3S2)O)c4ccc(cc4)OCCN5CCCCC5)O
InChI	InChI	1.03	InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
InChIKey	InChI	1.03	TWZNCTCQAGRUGQ-RRPNLBNLSA-N

221371

PDB entries from 2024-06-19

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