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Summary Geometry Related PDB entries

JUM

Summary

Name:	1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
Formula:	C16 H14 Cl2 N4 O2
Formal charge:	0
Formula weight:	365.214 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1c2c(CCN1C(CO)=O)nc3c2c(cc(c3Cl)Cl)c4cnnc4
InChI	InChI	1.03	InChI=1S/C16H14Cl2N4O2/c17-11-3-9(8-4-19-20-5-8)14-10-6-22(13(24)7-23)2-1-12(10)21-16(14)15(11)18/h3-5,21,23H,1-2,6-7H2,(H,19,20)
InChIKey	InChI	1.03	UUDFSTGSYHGEEV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(c4c[nH]nc4)c3c2C1
SMILES	CACTVS	3.385	OCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(c4c[nH]nc4)c3c2C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1c(c2c3c([nH]c2c(c1Cl)Cl)CCN(C3)C(=O)CO)c4c[nH]nc4
SMILES	OpenEye OEToolkits	2.0.6	c1c(c2c3c([nH]c2c(c1Cl)Cl)CCN(C3)C(=O)CO)c4c[nH]nc4

223532

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