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

1AW

Summary

Name:	1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea
Synonyms:	1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-phenyl-urea
Formula:	C20 H23 N5 O
Formal charge:	0
Formula weight:	349.43 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea
OpenEye OEToolkits	1.5.0	3-[2-(3-aminophenyl)-5-tert-butyl-pyrazol-3-yl]-1-phenyl-urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc1ccccc1)Nc3cc(nn3c2cc(ccc2)N)C(C)(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)c3cccc(N)c3
SMILES	CACTVS	3.341	CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)c3cccc(N)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccccc3
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccccc3
InChI	InChI	1.03	InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
InChIKey	InChI	1.03	DHNYNLNKNQJSHF-UHFFFAOYSA-N

219869

PDB entries from 2024-05-15

PDB statistics

PDBj update info

Contact PDBj

numon