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Summary Geometry Related PDB entries

ZTX

Summary

Name:	2-((4-(4-HYDROXYPIPERIDIN-1-YL)PHENYL)AMINO)-5,11-DIMETHYL-5H-BENZO[E]PYRIMIDO [5,4-B][1,4]DIAZEPIN-6(11H)-ONE
Formula:	C24 H26 N6 O2
Formal charge:	0
Formula weight:	430.502 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
OpenEye OEToolkits	1.7.2	5,11-dimethyl-2-[[4-(4-oxidanylpiperidin-1-yl)phenyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H26N6O2/c1-28-20-6-4-3-5-19(20)23(32)29(2)21-15-25-24(27-22(21)28)26-16-7-9-17(10-8-16)30-13-11-18(31)12-14-30/h3-10,15,18,31H,11-14H2,1-2H3,(H,25,26,27)
InChIKey	InChI	1.03	DFQAJLQXPSPNJE-UHFFFAOYSA-N
SMILES	ACDLabs	12.01	O=C2c5ccccc5N(c1nc(ncc1N2C)Nc3ccc(cc3)N4CCC(O)CC4)C
SMILES_CANONICAL	CACTVS	3.370	CN1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4)N5CCC(O)CC5)ncc13
SMILES	CACTVS	3.370	CN1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4)N5CCC(O)CC5)ncc13
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CN1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4)N5CCC(CC5)O)C
SMILES	OpenEye OEToolkits	1.7.2	CN1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4)N5CCC(CC5)O)C

222624

PDB entries from 2024-07-17

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