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

3H8

Summary

Name:	3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide
Formula:	C23 H19 Cl N6 O2
Formal charge:	0
Formula weight:	446.889 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide
OpenEye OEToolkits	1.9.2	3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyridin-4-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccccc1NC(=O)Nc2cn(nc2)c4cccc(C(=O)Nc3ccnc(c3)C)c4
InChI	InChI	1.03	InChI=1S/C23H19ClN6O2/c1-15-11-17(9-10-25-15)27-22(31)16-5-4-6-19(12-16)30-14-18(13-26-30)28-23(32)29-21-8-3-2-7-20(21)24/h2-14H,1H3,(H,25,27,31)(H2,28,29,32)
InChIKey	InChI	1.03	XMZFQCOWVFCHQO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4Cl)cn3)ccn1
SMILES	CACTVS	3.385	Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4Cl)cn3)ccn1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4Cl
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4Cl

222926

건을2024-07-24부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon