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

CM4

Summary

Name:	(2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
Formula:	C28 H31 N O4
Formal charge:	0
Formula weight:	445.55 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
OpenEye OEToolkits	1.5.0	(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc1ccc(cc1)C4C(c5c(OC4c3ccc(OCCN2CCCC2)cc3)ccc(O)c5)C
SMILES_CANONICAL	CACTVS	3.341	C[C@H]1[C@@H]([C@@H](Oc2ccc(O)cc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5
SMILES	CACTVS	3.341	C[CH]1[CH]([CH](Oc2ccc(O)cc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H]1c2cc(ccc2O[C@H]([C@H]1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCC5)O
SMILES	OpenEye OEToolkits	1.5.0	CC1c2cc(ccc2OC(C1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCC5)O
InChI	InChI	1.03	InChI=1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(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+/m1/s1
InChIKey	InChI	1.03	XPVKGTWRXBSJKO-LHXLBICKSA-N

224931

數據於2024-09-11公開中

PDB statistics

PDBj update info

Contact PDBj

numon