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Summary Geometry Related PDB entries

B14

Summary

Name:	1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE
Synonyms:	AR-C102222
Formula:	C19 H16 F2 N6 O
Formal charge:	0
Formula weight:	382.367 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-[(4'-amino-5',8'-difluoro-1H,1'H-spiro[piperidine-4,2'-quinazolin]-1-yl)carbonyl]pyridine-2-carbonitrile
OpenEye OEToolkits	1.5.0	5-(4-amino-5,8-difluoro-spiro[1H-quinazoline-2,4'-piperidine]-1'-yl)carbonylpyridine-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1ncc(cc1)C(=O)N4CCC3(N=C(c2c(c(F)ccc2F)N3)N)CC4
SMILES_CANONICAL	CACTVS	3.341	NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14
SMILES	CACTVS	3.341	NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ncc1C(=O)N2CCC3(CC2)Nc4c(ccc(c4C(=N3)N)F)F)C#N
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ncc1C(=O)N2CCC3(CC2)Nc4c(ccc(c4C(=N3)N)F)F)C#N
InChI	InChI	1.03	InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)
InChIKey	InChI	1.03	GIZYIOOBBUHOBS-UHFFFAOYSA-N

219869

PDB entries from 2024-05-15

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