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

W43

Summary

Name:	5-(7-(6-CHLORO-4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE
Synonyms:	COMPOUND II(R/S)
Formula:	C21 H27 Cl N2 O3
Formal charge:	0
Formula weight:	390.904 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-(7-{2-chloro-4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methylisoxazole
OpenEye OEToolkits	1.5.0	5-[7-[2-chloro-4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]heptyl]-3-methyl-1,2-oxazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc3cc(C1=NC(C)CO1)ccc3OCCCCCCCc2onc(c2)C
SMILES_CANONICAL	CACTVS	3.341	C[C@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)c(Cl)c2
SMILES	CACTVS	3.341	C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)c(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(on1)CCCCCCCOc2ccc(cc2Cl)C3=N[C@H](CO3)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(on1)CCCCCCCOc2ccc(cc2Cl)C3=NC(CO3)C
InChI	InChI	1.03	InChI=1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3/t16-/m0/s1
InChIKey	InChI	1.03	WOJFAPUTPSWFLJ-INIZCTEOSA-N

246704

PDB entries from 2025-12-24

PDB statistics

PDBj update info

Contact PDBj

numon