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Summary Geometry Related PDB entries

X8J

Summary

Name:	5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:	C26 H31 N7 O2
Formal charge:	0
Formula weight:	473.57 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
OpenEye OEToolkits	2.0.7	5-ethyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-11-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c(Nc2c(cc(N1CCN(C)CC1)cc2)OC)ncc4c3N(C)c5c(C(N4CC)=O)cccc5
InChI	InChI	1.03	InChI=1S/C26H31N7O2/c1-5-33-22-17-27-26(29-24(22)31(3)21-9-7-6-8-19(21)25(33)34)28-20-11-10-18(16-23(20)35-4)32-14-12-30(2)13-15-32/h6-11,16-17H,5,12-15H2,1-4H3,(H,27,28,29)
InChIKey	InChI	1.03	REPCEIPSIPNRSG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4OC)N5CCN(C)CC5)ncc13
SMILES	CACTVS	3.385	CCN1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4OC)N5CCN(C)CC5)ncc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN1c2cnc(nc2N(c3ccccc3C1=O)C)Nc4ccc(cc4OC)N5CCN(CC5)C
SMILES	OpenEye OEToolkits	2.0.7	CCN1c2cnc(nc2N(c3ccccc3C1=O)C)Nc4ccc(cc4OC)N5CCN(CC5)C

222415

数据于2024-07-10公开中

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