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

XRL

Summary

Name:	4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzonitrile
Formula:	C25 H21 N7 O
Formal charge:	0
Formula weight:	435.481 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzonitrile
OpenEye OEToolkits	2.0.7	4-[[9-[4-[(~{E})-2-cyanoethenyl]-2,6-dimethyl-phenyl]-6-oxidanylidene-7,8-dihydro-5~{H}-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1)Nc1nc2c(NC(=O)CCN2c2c(C)cc(\C=C\C#N)cc2C)cn1
InChI	InChI	1.06	InChI=1S/C25H21N7O/c1-16-12-19(4-3-10-26)13-17(2)23(16)32-11-9-22(33)30-21-15-28-25(31-24(21)32)29-20-7-5-18(14-27)6-8-20/h3-8,12-13,15H,9,11H2,1-2H3,(H,30,33)(H,28,29,31)/b4-3+
InChIKey	InChI	1.06	CXONFCILERVPJH-ONEGZZNKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(/C=C/C#N)cc(C)c1N2CCC(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23
SMILES	CACTVS	3.385	Cc1cc(C=CC#N)cc(C)c1N2CCC(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1N2CCC(=O)Nc3c2nc(nc3)Nc4ccc(cc4)C#N)C)/C=C/C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1N2CCC(=O)Nc3c2nc(nc3)Nc4ccc(cc4)C#N)C)C=CC#N

221051

PDB entries from 2024-06-12

PDB statistics

PDBj update info

Contact PDBj

numon