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

2CW

Summary

Name:	4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide
Formula:	C22 H19 N3 O4
Formal charge:	0
Formula weight:	389.404 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide
OpenEye OEToolkits	1.7.6	4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-2-methyl-1-nitroso-3-oxidanyl-1-oxidanylidene-butan-2-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=NC(=O)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)(C)C(O)C
InChI	InChI	1.03	InChI=1S/C22H19N3O4/c1-15(26)22(2,21(28)25-29)24-20(27)18-11-7-16(8-12-18)5-3-4-6-17-9-13-19(23)14-10-17/h7-15,26H,23H2,1-2H3,(H,24,27)/t15-,22+/m1/s1
InChIKey	InChI	1.03	TVYJPPDJMQUKRB-QRQCRPRQSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](O)[C@](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O
SMILES	CACTVS	3.385	C[CH](O)[C](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H]([C@@](C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C(C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O

248335

PDB entries from 2026-01-28

PDB statistics

PDBj update info

Contact PDBj

numon