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Summary

Name:	(4M)-4-(2-{4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazine-1-carbonyl}-1-benzofuran-7-yl)-1H-isoindol-1-one
Formula:	C29 H28 N4 O5
Formal charge:	0
Formula weight:	512.556 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4M)-4-(2-{4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazine-1-carbonyl}-1-benzofuran-7-yl)-1H-isoindol-1-one
OpenEye OEToolkits	2.0.7	4-[2-[4-[(3~{S})-1-ethanoylpiperidin-3-yl]carbonylpiperazin-1-yl]carbonyl-1-benzofuran-7-yl]isoindol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)C(=O)c1cc2cccc(c2o1)c1cccc2C(=O)N=Cc21
InChI	InChI	1.06	InChI=1S/C29H28N4O5/c1-18(34)33-10-4-6-20(17-33)28(36)31-11-13-32(14-12-31)29(37)25-15-19-5-2-8-22(26(19)38-25)21-7-3-9-23-24(21)16-30-27(23)35/h2-3,5,7-9,15-16,20H,4,6,10-14,17H2,1H3/t20-/m0/s1
InChIKey	InChI	1.06	WEKQAAWIQMMXNF-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCC[C@@H](C1)C(=O)N2CCN(CC2)C(=O)c3oc4c(cccc4c5cccc6C(=O)N=Cc56)c3
SMILES	CACTVS	3.385	CC(=O)N1CCC[CH](C1)C(=O)N2CCN(CC2)C(=O)c3oc4c(cccc4c5cccc6C(=O)N=Cc56)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CCC[C@@H](C1)C(=O)N2CCN(CC2)C(=O)c3cc4cccc(c4o3)c5cccc6c5C=NC6=O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCCC(C1)C(=O)N2CCN(CC2)C(=O)c3cc4cccc(c4o3)c5cccc6c5C=NC6=O

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