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Summary Geometry Related PDB entries

JUJ

Summary

Name:	1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
Formula:	C18 H16 Cl2 N4 O2
Formal charge:	0
Formula weight:	391.251 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
OpenEye OEToolkits	2.0.6	1-[9-(6-azanylpyridin-3-yl)-6,7-bis(chloranyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxidanyl-ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C4N(C(CO)=O)Cc1c(nc3c1c(c2cnc(N)cc2)cc(c3Cl)Cl)C4
InChI	InChI	1.03	InChI=1S/C18H16Cl2N4O2/c19-12-5-10(9-1-2-14(21)22-6-9)16-11-7-24(15(26)8-25)4-3-13(11)23-18(16)17(12)20/h1-2,5-6,23,25H,3-4,7-8H2,(H2,21,22)
InChIKey	InChI	1.03	VVUOUIPXYFIWLE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(cn1)c2cc(Cl)c(Cl)c3[nH]c4CCN(Cc4c23)C(=O)CO
SMILES	CACTVS	3.385	Nc1ccc(cn1)c2cc(Cl)c(Cl)c3[nH]c4CCN(Cc4c23)C(=O)CO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ncc1c2cc(c(c3c2c4c([nH]3)CCN(C4)C(=O)CO)Cl)Cl)N
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ncc1c2cc(c(c3c2c4c([nH]3)CCN(C4)C(=O)CO)Cl)Cl)N

222415

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