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Summary Geometry Related PDB entries

ZWP

Summary

Name:	3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-8H-pyrrolo[1,2-a]pyrazin-5-ium-1-olate
Formula:	C21 H21 N3 O
Formal charge:	0
Formula weight:	331.411 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-8H-pyrrolo[1,2-a]pyrazin-5-ium-1-olate
OpenEye OEToolkits	2.0.6	3-[[2-(2-methylbut-3-en-2-yl)-1~{H}-indol-3-yl]methyl]-8~{H}-pyrrolo[1,2-a]pyrazin-5-ium-1-olate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cccc4c1c(Cc2c[n+]3c(c(n2)[O-])CC=C3)c(C(C)(C)\C=C)n4
InChI	InChI	1.03	InChI=1S/C21H21N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-9,11,13,23H,1,10,12H2,2-3H3
InChIKey	InChI	1.03	DUPBTPHDPVCZPP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C=C)c1[nH]c2ccccc2c1Cc3c[n+]4C=CCc4c([O-])n3
SMILES	CACTVS	3.385	CC(C)(C=C)c1[nH]c2ccccc2c1Cc3c[n+]4C=CCc4c([O-])n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C=C)c1c(c2ccccc2[nH]1)Cc3c[n+]4c(c(n3)[O-])CC=C4
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C=C)c1c(c2ccccc2[nH]1)Cc3c[n+]4c(c(n3)[O-])CC=C4

221716

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