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Summary Geometry Related PDB entries

CM3

Summary

Name:	(2R,3R,4S)-5-FLUORO-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PIPERIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
Formula:	C29 H32 F N O4
Formal charge:	0
Formula weight:	477.567 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
OpenEye OEToolkits	1.5.0	(2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]chroman-6-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc5c(O)ccc4OC(c2ccc(OCCN1CCCCC1)cc2)C(c3ccc(O)cc3)C(c45)C
SMILES_CANONICAL	CACTVS	3.341	C[C@H]1[C@@H]([C@@H](Oc2ccc(O)c(F)c12)c3ccc(OCCN4CCCCC4)cc3)c5ccc(O)cc5
SMILES	CACTVS	3.341	C[CH]1[CH]([CH](Oc2ccc(O)c(F)c12)c3ccc(OCCN4CCCCC4)cc3)c5ccc(O)cc5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H]1c2c(ccc(c2F)O)O[C@H]([C@H]1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCCC5
SMILES	OpenEye OEToolkits	1.5.0	CC1c2c(ccc(c2F)O)OC(C1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCCC5
InChI	InChI	1.03	InChI=1S/C29H32FNO4/c1-19-26(20-5-9-22(32)10-6-20)29(35-25-14-13-24(33)28(30)27(19)25)21-7-11-23(12-8-21)34-18-17-31-15-3-2-4-16-31/h5-14,19,26,29,32-33H,2-4,15-18H2,1H3/t19-,26+,29-/m0/s1
InChIKey	InChI	1.03	KOYRLVBQHJNLQX-IFVHXUSFSA-N

218500

PDB entries from 2024-04-17

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