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

IKK

Summary

Name:	N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
Formula:	C22 H22 Cl N7 O
Formal charge:	0
Formula weight:	435.909 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[(3~{R})-1-(5-chloranylpyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cnc(cc1)N1CCC(C1)NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1
InChI	InChI	1.03	InChI=1S/C22H22ClN7O/c23-15-3-6-20(26-9-15)30-8-7-16(12-30)28-22(31)21-19(27-17-10-24-13-25-11-17)5-4-18(29-21)14-1-2-14/h3-6,9-11,13-14,16,27H,1-2,7-8,12H2,(H,28,31)/t16-/m1/s1
InChIKey	InChI	1.03	XJCFZMWDELWZKB-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(nc1)N2CC[C@H](C2)NC(=O)c3nc(ccc3Nc4cncnc4)C5CC5
SMILES	CACTVS	3.385	Clc1ccc(nc1)N2CC[CH](C2)NC(=O)c3nc(ccc3Nc4cncnc4)C5CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ncc1Cl)N2CC[C@H](C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ncc1Cl)N2CCC(C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5

221051

PDB entries from 2024-06-12

PDB statistics

PDBj update info

Contact PDBj

numon