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Summary Geometry Related PDB entries

4WG

Summary

Name:	2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:	C26 H30 N6 O3
Formal charge:	0
Formula weight:	474.555 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[2-ethoxy-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	1.9.2	2-[[2-ethoxy-4-(4-oxidanylpiperidin-1-yl)phenyl]amino]-5,11-dimethyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(Oc1c(ccc(c1)N2CCC(O)CC2)Nc5nc4N(c3ccccc3C(=O)N(C)c4cn5)C)C
InChI	InChI	1.03	InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)
InChIKey	InChI	1.03	QAPAJIZPZGWAND-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)N5CCC(O)CC5
SMILES	CACTVS	3.385	CCOc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)N5CCC(O)CC5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCOc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C)N5CCC(CC5)O
SMILES	OpenEye OEToolkits	1.9.2	CCOc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C)N5CCC(CC5)O

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PDB entries from 2024-10-09

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