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

5BW

Summary

Name:	(2E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]hept-2-yl]prop-2-en-1-one
Formula:	C19 H19 N3 O2
Formal charge:	0
Formula weight:	321.373 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]hept-2-yl]prop-2-en-1-one
OpenEye OEToolkits	1.9.2	(E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-2-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-5-yl]prop-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cccnc1N2CC3CC2CN3[C@H]=CC(=O)c4c(cccc4)O
InChI	InChI	1.03	InChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2/b10-8+/t14-,15-/m1/s1
InChIKey	InChI	1.03	INAICWLVUAKEPB-QSTFCLMHSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccccc1C(=O)\C=C\N2C[C@H]3C[C@@H]2CN3c4ccccn4
SMILES	CACTVS	3.385	Oc1ccccc1C(=O)C=CN2C[CH]3C[CH]2CN3c4ccccn4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)C(=O)/C=C/N2C[C@H]3C[C@@H]2CN3c4ccccn4)O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)C(=O)C=CN2CC3CC2CN3c4ccccn4)O

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon