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

9ZC

Summary

Name:	N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide
Formula:	C21 H23 N3 O4
Formal charge:	0
Formula weight:	381.425 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide
OpenEye OEToolkits	2.0.6	~{N}-[3-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-4-(4-methoxyphenyl)-1~{H}-pyrazol-5-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(c1c(cc(O)c(c1)C(C)C)O)nnc(c2c3ccc(OC)cc3)NC(=O)C
InChI	InChI	1.03	InChI=1S/C21H23N3O4/c1-11(2)15-9-16(18(27)10-17(15)26)20-19(21(24-23-20)22-12(3)25)13-5-7-14(28-4)8-6-13/h5-11,26-27H,1-4H3,(H2,22,23,24,25)
InChIKey	InChI	1.03	ZTRPWCLDRPQIBF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)c2c([nH]nc2c3cc(C(C)C)c(O)cc3O)NC(C)=O
SMILES	CACTVS	3.385	COc1ccc(cc1)c2c([nH]nc2c3cc(C(C)C)c(O)cc3O)NC(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)c1cc(c(cc1O)O)c2c(c([nH]n2)NC(=O)C)c3ccc(cc3)OC
SMILES	OpenEye OEToolkits	2.0.6	CC(C)c1cc(c(cc1O)O)c2c(c([nH]n2)NC(=O)C)c3ccc(cc3)OC

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon