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

M3D

Summary

Name:	7-(3-cyano-4-hydroxyphenyl)-N-[2-(morpholin-4-yl)ethyl]dibenzo[b,f]oxepine-10-carboxamide
Formula:	C28 H25 N3 O4
Formal charge:	0
Formula weight:	467.516 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-(3-cyano-4-hydroxyphenyl)-N-[2-(morpholin-4-yl)ethyl]dibenzo[b,f]oxepine-10-carboxamide
OpenEye OEToolkits	2.0.7	2-(3-cyano-4-oxidanyl-phenyl)-~{N}-(2-morpholin-4-ylethyl)benzo[b][1]benzoxepine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2=C(C(=O)NCCN1CCOCC1)c4ccc(cc4Oc3c2cccc3)c5ccc(O)c(C#N)c5
InChI	InChI	1.03	InChI=1S/C28H25N3O4/c29-18-22-15-19(6-8-25(22)32)20-5-7-23-24(28(33)30-9-10-31-11-13-34-14-12-31)16-21-3-1-2-4-26(21)35-27(23)17-20/h1-8,15-17,32H,9-14H2,(H,30,33)
InChIKey	InChI	1.03	WKDYAACRENBHRU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1C#N)c2ccc3c(Oc4ccccc4C=C3C(=O)NCCN5CCOCC5)c2
SMILES	CACTVS	3.385	Oc1ccc(cc1C#N)c2ccc3c(Oc4ccccc4C=C3C(=O)NCCN5CCOCC5)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C=C(c3ccc(cc3O2)c4ccc(c(c4)C#N)O)C(=O)NCCN5CCOCC5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C=C(c3ccc(cc3O2)c4ccc(c(c4)C#N)O)C(=O)NCCN5CCOCC5

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon