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

WVY

Summary

Name:	[(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate
Formula:	C17 H19 N3 O3
Formal charge:	0
Formula weight:	313.351 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate
OpenEye OEToolkits	2.0.7	[(3~{S})-2-oxidanylidenepiperidin-3-yl]methyl 2-(4-pyrazol-1-ylphenyl)ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3nn(c2ccc(CC(OCC1C(NCCC1)=O)=O)cc2)cc3
InChI	InChI	1.03	InChI=1S/C17H19N3O3/c21-16(23-12-14-3-1-8-18-17(14)22)11-13-4-6-15(7-5-13)20-10-2-9-19-20/h2,4-7,9-10,14H,1,3,8,11-12H2,(H,18,22)/t14-/m0/s1
InChIKey	InChI	1.03	BBSKBVDQKLCENN-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Cc1ccc(cc1)n2cccn2)OC[C@@H]3CCCNC3=O
SMILES	CACTVS	3.385	O=C(Cc1ccc(cc1)n2cccn2)OC[CH]3CCCNC3=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cnn(c1)c2ccc(cc2)CC(=O)OC[C@@H]3CCCNC3=O
SMILES	OpenEye OEToolkits	2.0.7	c1cnn(c1)c2ccc(cc2)CC(=O)OCC3CCCNC3=O

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon