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Summary Geometry Related PDB entries

A1H4T

Summary

Name:	(1S,5R)-8-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine
Formula:	C20 H20 Cl2 N4
Formal charge:	0
Formula weight:	387.306 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(1~{S},5~{R})-8-[3-[2,3-bis(chloranyl)phenyl]-1~{H}-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H20Cl2N4/c21-17-3-1-2-15(19(17)22)16-10-24-18-8-14(9-25-20(16)18)26-12-4-5-13(26)7-11(23)6-12/h1-3,8-13,24H,4-7,23H2/t11-,12-,13+
InChIKey	InChI	1.06	MILWHDOMDJSFNB-XYYAHUGASA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H]1C[C@@H]2CC[C@H](C1)N2c3cnc4c([nH]cc4c5cccc(Cl)c5Cl)c3
SMILES	CACTVS	3.385	N[CH]1C[CH]2CC[CH](C1)N2c3cnc4c([nH]cc4c5cccc(Cl)c5Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)N4[C@@H]5CC[C@H]4CC(C5)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)N4C5CCC4CC(C5)N

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