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

83G

Summary

Name:	1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Formula:	C22 H22 N4 O4
Formal charge:	0
Formula weight:	406.434 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
OpenEye OEToolkits	2.0.6	1-(4-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2~{R})-2-methyl-4-(phenylcarbonyl)piperazin-1-yl]ethane-1,2-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(N1CCN(CC1C)C(=O)c2ccccc2)(C(c3cnc4c3c(ccn4)OC)=O)=O
InChI	InChI	1.03	InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKey	InChI	1.03	OKGPFTLYBPQBIX-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c4ccccc4)c12
SMILES	CACTVS	3.385	COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[CH]3C)C(=O)c4ccccc4)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H]1CN(CCN1C(=O)C(=O)c2c[nH]c3c2c(ccn3)OC)C(=O)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.6	CC1CN(CCN1C(=O)C(=O)c2c[nH]c3c2c(ccn3)OC)C(=O)c4ccccc4

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon