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Summary Geometry Related PDB entries

NH5

Summary

Name:	N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide
Formula:	C29 H38 Cl2 N4 O4
Formal charge:	0
Formula weight:	577.542 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide
OpenEye OEToolkits	1.7.2	N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[2-(5-oxidanyl-3-oxidanylidene-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Cl)CCNCCC(=O)N(C2CCCCC2)CCNCCc3ccc(O)c4NC(=O)COc34
InChI	InChI	1.03	InChI=1S/C29H38Cl2N4O4/c30-23-8-6-20(18-24(23)31)10-13-32-15-12-27(38)35(22-4-2-1-3-5-22)17-16-33-14-11-21-7-9-25(36)28-29(21)39-19-26(37)34-28/h6-9,18,22,32-33,36H,1-5,10-17,19H2,(H,34,37)
InChIKey	InChI	1.03	LIBVHXXKHSODII-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc3ccc(Cl)c(Cl)c3)c4OCC(=O)Nc14
SMILES	CACTVS	3.370	Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc3ccc(Cl)c(Cl)c3)c4OCC(=O)Nc14
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1cc(c(cc1CCNCCC(=O)N(CCNCCc2ccc(c3c2OCC(=O)N3)O)C4CCCCC4)Cl)Cl
SMILES	OpenEye OEToolkits	1.7.2	c1cc(c(cc1CCNCCC(=O)N(CCNCCc2ccc(c3c2OCC(=O)N3)O)C4CCCCC4)Cl)Cl

219515

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