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Summary Geometry Related PDB entries

MDC

Summary

Name:	N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3-CARBOXAMIDE
Formula:	C20 H21 N3 O5
Formal charge:	0
Formula weight:	383.398 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)ethenyl]-2-oxo-2H-chromene-3-carboxamide
OpenEye OEToolkits	1.5.0	7-diethylamino-N-[2-(2,5-dioxopyrrolidin-1-yl)ethenyl]-2-oxo-chromene-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1N(C(=O)CC1)\C=C/NC(=O)C2=Cc3c(OC2=O)cc(cc3)N(CC)CC
SMILES_CANONICAL	CACTVS	3.341	CCN(CC)c1ccc2C=C(C(=O)N\C=C/N3C(=O)CCC3=O)C(=O)Oc2c1
SMILES	CACTVS	3.341	CCN(CC)c1ccc2C=C(C(=O)NC=CN3C(=O)CCC3=O)C(=O)Oc2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)NC=CN3C(=O)CCC3=O
SMILES	OpenEye OEToolkits	1.5.0	CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)NC=CN3C(=O)CCC3=O
InChI	InChI	1.03	InChI=1S/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)/b10-9-
InChIKey	InChI	1.03	OJBZDUMTXGGVSP-KTKRTIGZSA-N

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PDB entries from 2024-07-17

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