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Summary

Name:	(2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium
Formula:	C21 H22 Br Cl N3 O
Formal charge:	1
Formula weight:	447.776 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium
OpenEye OEToolkits	2.0.6	5-bromanyl-~{N}-[(2~{R},4~{S})-2-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-1~{H}-indole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C3(NC(=O)c1c2cc(ccc2nc1)Br)CC([NH2+]CC3)Cc4ccc(cc4)Cl
InChI	InChI	1.03	InChI=1S/C21H21BrClN3O/c22-14-3-6-20-18(10-14)19(12-25-20)21(27)26-16-7-8-24-17(11-16)9-13-1-4-15(23)5-2-13/h1-6,10,12,16-17,24-25H,7-9,11H2,(H,26,27)/p+1/t16-,17+/m0/s1
InChIKey	InChI	1.03	GGXKHDYKPGTZBA-DLBZAZTESA-O
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(C[C@@H]2C[C@H](CC[NH2+]2)NC(=O)c3c[nH]c4ccc(Br)cc34)cc1
SMILES	CACTVS	3.385	Clc1ccc(C[CH]2C[CH](CC[NH2+]2)NC(=O)c3c[nH]c4ccc(Br)cc34)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1C[C@@H]2C[C@H](CC[NH2+]2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1CC2CC(CC[NH2+]2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl

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