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

85M

Summary

Name:	(2R,3S,4R)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-7-ol
Formula:	C28 H31 N O4
Formal charge:	0
Formula weight:	445.55 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,3S,4R)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-7-ol
OpenEye OEToolkits	2.0.6	(2~{R},3~{S},4~{R})-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2~{H}-chromen-7-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CCCN1CCOc2ccc(cc2)C4Oc3c(ccc(c3)O)C(C)C4c5ccc(O)cc5
InChI	InChI	1.03	InChI=1S/C28H31NO4/c1-19-25-13-10-23(31)18-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28-/m0/s1
InChIKey	InChI	1.03	DAXBQRCWNLRGAD-MDZDMXMASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1[C@H]([C@@H](Oc2cc(O)ccc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5
SMILES	CACTVS	3.385	C[CH]1[CH]([CH](Oc2cc(O)ccc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@H]1c2ccc(cc2O[C@H]([C@@H]1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCC5)O
SMILES	OpenEye OEToolkits	2.0.6	CC1c2ccc(cc2OC(C1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCC5)O

222624

PDB entries from 2024-07-17

PDB statistics

PDBj update info

Contact PDBj

numon