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Summary Geometry Related PDB entries

1NG

Summary

Name:	1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE
Formula:	C20 H22 F3 N3 O
Formal charge:	0
Formula weight:	377.403 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(pyrrolidin-1-yl)-2-{4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]phenyl}ethanone
OpenEye OEToolkits	1.6.1	1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1nn(c2c1CCCC2)c3ccc(cc3)CC(=O)N4CCCC4
SMILES_CANONICAL	CACTVS	3.352	FC(F)(F)c1nn(c2ccc(CC(=O)N3CCCC3)cc2)c4CCCCc14
SMILES	CACTVS	3.352	FC(F)(F)c1nn(c2ccc(CC(=O)N3CCCC3)cc2)c4CCCCc14
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	c1cc(ccc1CC(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4
SMILES	OpenEye OEToolkits	1.6.1	c1cc(ccc1CC(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4
InChI	InChI	1.03	InChI=1S/C20H22F3N3O/c21-20(22,23)19-16-5-1-2-6-17(16)26(24-19)15-9-7-14(8-10-15)13-18(27)25-11-3-4-12-25/h7-10H,1-6,11-13H2
InChIKey	InChI	1.03	PGXLUSOTMSRODM-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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