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

0ST

Summary

Name:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea
Formula:	C21 H31 N5 O2
Formal charge:	0
Formula weight:	385.503 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea
OpenEye OEToolkits	1.7.6	1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(2-morpholin-4-ylethyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCCN1CCOCC1)Nc3cc(nn3c2ccc(cc2)C)C(C)(C)C
InChI	InChI	1.03	InChI=1S/C21H31N5O2/c1-16-5-7-17(8-6-16)26-19(15-18(24-26)21(2,3)4)23-20(27)22-9-10-25-11-13-28-14-12-25/h5-8,15H,9-14H2,1-4H3,(H2,22,23,27)
InChIKey	InChI	1.03	WTTXDKWUUKCBRY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCOCC3)C(C)(C)C
SMILES	CACTVS	3.370	Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCOCC3)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCOCC3
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCOCC3

219140

PDB entries from 2024-05-01

PDB statistics

PDBj update info

Contact PDBj

numon