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Summary Geometry Related PDB entries

4YF

Summary

Name:	(2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
Formula:	C14 H20 Cl N4 O
Formal charge:	1
Formula weight:	295.788 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
OpenEye OEToolkits	1.9.2	1-(6-chloranyl-2,3-dihydropyrrolo[3,2-c]pyridin-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)N3CCc2c3cc(Cl)nc2
InChI	InChI	1.03	InChI=1S/C14H19ClN4O/c1-10-8-18(5-3-16-10)9-14(20)19-4-2-11-7-17-13(15)6-12(11)19/h6-7,10,16H,2-5,8-9H2,1H3/p+1/t10-/m1/s1
InChIKey	InChI	1.03	UIUNSWTUDREESN-SNVBAGLBSA-O
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3cnc(Cl)cc23
SMILES	CACTVS	3.385	C[CH]1CN(CC[NH2+]1)CC(=O)N2CCc3cnc(Cl)cc23
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3c2cc(nc3)Cl
SMILES	OpenEye OEToolkits	1.9.2	CC1CN(CC[NH2+]1)CC(=O)N2CCc3c2cc(nc3)Cl

246905

PDB entries from 2025-12-31

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