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Summary Geometry Related PDB entries

1A2

Summary

Name:	5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE
Formula:	C21 H22 F2 N6 O
Formal charge:	0
Formula weight:	412.436 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-[(4'-amino-1'-ethyl-5',8'-difluoro-1H,1'H-spiro[piperidine-4,2'-quinazolin]-1-yl)carbonyl]-3,4-dihydropyridine-2-carbonitrile
OpenEye OEToolkits	1.5.0	5-(4'-amino-1'-ethyl-5',8'-difluoro-spiro[piperidine-4,2'-quinazoline]-1-yl)carbonyl-3,4-dihydropyridine-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#CC4=NC=C(C(=O)N3CCC2(N=C(c1c(c(F)ccc1F)N2CC)N)CC3)CC4
SMILES_CANONICAL	CACTVS	3.341	CCN1c2c(F)ccc(F)c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N
SMILES	CACTVS	3.341	CCN1c2c(F)ccc(F)c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCN1c2c(ccc(c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N)F)F
SMILES	OpenEye OEToolkits	1.5.0	CCN1c2c(ccc(c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N)F)F
InChI	InChI	1.03	InChI=1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)
InChIKey	InChI	1.03	QCFIRACCCDFXIP-UHFFFAOYSA-N

247536

PDB entries from 2026-01-14

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