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Summary Geometry Related PDB entries

1ND

Summary

Name:	1-[4-(1-PYRROLIDINYLCARBONYL)PHENYL]-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE
Formula:	C19 H20 F3 N3 O
Formal charge:	0
Formula weight:	363.377 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1nn(c2c1CCCC2)c4ccc(C(=O)N3CCCC3)cc4
SMILES_CANONICAL	CACTVS	3.352	FC(F)(F)c1nn(c2ccc(cc2)C(=O)N3CCCC3)c4CCCCc14
SMILES	CACTVS	3.352	FC(F)(F)c1nn(c2ccc(cc2)C(=O)N3CCCC3)c4CCCCc14
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	c1cc(ccc1C(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4
SMILES	OpenEye OEToolkits	1.6.1	c1cc(ccc1C(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4
InChI	InChI	1.03	InChI=1S/C19H20F3N3O/c20-19(21,22)17-15-5-1-2-6-16(15)25(23-17)14-9-7-13(8-10-14)18(26)24-11-3-4-12-24/h7-10H,1-6,11-12H2
InChIKey	InChI	1.03	PMXYSSZJPIWCHI-UHFFFAOYSA-N

220472

PDB entries from 2024-05-29

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