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Summary Geometry Related PDB entries

4YC

Summary

Name:	(2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
Formula:	C17 H25 Cl N3 O
Formal charge:	1
Formula weight:	322.853 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
OpenEye OEToolkits	1.9.2	1-(6-chloranyl-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-4-ium-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1[NH2+]CCN(C1)CC(=O)N2c3c(C(C2)(C)C)ccc(Cl)c3
InChI	InChI	1.03	InChI=1S/C17H24ClN3O/c1-12-9-20(7-6-19-12)10-16(22)21-11-17(2,3)14-5-4-13(18)8-15(14)21/h4-5,8,12,19H,6-7,9-11H2,1-3H3/p+1/t12-/m1/s1
InChIKey	InChI	1.03	NUUUULZSGGTOOQ-GFCCVEGCSA-O
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CC(C)(C)c3ccc(Cl)cc23
SMILES	CACTVS	3.385	C[CH]1CN(CC[NH2+]1)CC(=O)N2CC(C)(C)c3ccc(Cl)cc23
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CC(c3c2cc(cc3)Cl)(C)C
SMILES	OpenEye OEToolkits	1.9.2	CC1CN(CC[NH2+]1)CC(=O)N2CC(c3c2cc(cc3)Cl)(C)C

218853

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