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Summary Geometry Related PDB entries

69G

Summary

Name:	3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide
Formula:	C20 H21 N3 O2
Formal charge:	0
Formula weight:	335.4 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide
OpenEye OEToolkits	2.0.4	3-[6-[(~{E})-but-2-enyl]-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl]-~{N},~{N}-dimethyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(\C=C\C)N1C(c3c(C(=C1)c2cccc(c2)C(=O)N(C)C)ccn3)=O
InChI	InChI	1.03	InChI=1S/C20H21N3O2/c1-4-5-11-23-13-17(16-9-10-21-18(16)20(23)25)14-7-6-8-15(12-14)19(24)22(2)3/h4-10,12-13,21H,11H2,1-3H3/b5-4+
InChIKey	InChI	1.03	RJEMCUZKQLRUIS-SNAWJCMRSA-N
SMILES_CANONICAL	CACTVS	3.385	C/C=C/CN1C=C(c2cccc(c2)C(=O)N(C)C)c3cc[nH]c3C1=O
SMILES	CACTVS	3.385	CC=CCN1C=C(c2cccc(c2)C(=O)N(C)C)c3cc[nH]c3C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	C/C=C/CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C
SMILES	OpenEye OEToolkits	2.0.4	CC=CCN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C

219140

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