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

CXZ

Summary

Name:	4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol
Formula:	C19 H20 Cl N3 O4
Formal charge:	0
Formula weight:	389.833 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol
OpenEye OEToolkits	1.5.0	4-chloro-6-[5-(2-morpholin-4-ylethylamino)-1,2-benzoxazol-3-yl]benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cc(c(O)cc1O)c4noc3c4cc(NCCN2CCOCC2)cc3
SMILES_CANONICAL	CACTVS	3.341	Oc1cc(O)c(cc1Cl)c2noc3ccc(NCCN4CCOCC4)cc23
SMILES	CACTVS	3.341	Oc1cc(O)c(cc1Cl)c2noc3ccc(NCCN4CCOCC4)cc23
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl
InChI	InChI	1.03	InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2
InChIKey	InChI	1.03	JLIRVZVVCCIAKG-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon