English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1A6D

Summary

Name:	3-[(R)-amino[3-chloro-4-(trifluoromethyl)phenyl](cyclopropyl)methyl]-6-cyclopropyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one
Formula:	C20 H19 Cl F3 N5 O
Formal charge:	0
Formula weight:	437.846 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	3-[(R)-amino[3-chloro-4-(trifluoromethyl)phenyl](cyclopropyl)methyl]-6-cyclopropyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one
OpenEye OEToolkits	2.0.7	3-[(~{R})-azanyl-[3-chloranyl-4-(trifluoromethyl)phenyl]-cyclopropyl-methyl]-6-cyclopropyl-2-methyl-pyrazolo[3,4-d]pyridazin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc(cc1Cl)C(N)(c1n(C)nc2C(=O)N(N=Cc12)C1CC1)C1CC1
InChI	InChI	1.06	InChI=1S/C20H19ClF3N5O/c1-28-17(13-9-26-29(12-5-6-12)18(30)16(13)27-28)19(25,10-2-3-10)11-4-7-14(15(21)8-11)20(22,23)24/h4,7-10,12H,2-3,5-6,25H2,1H3/t19-/m1/s1
InChIKey	InChI	1.06	GKWZJBVGUPPWRO-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc2C(=O)N(N=Cc2c1[C@@](N)(C3CC3)c4ccc(c(Cl)c4)C(F)(F)F)C5CC5
SMILES	CACTVS	3.385	Cn1nc2C(=O)N(N=Cc2c1[C](N)(C3CC3)c4ccc(c(Cl)c4)C(F)(F)F)C5CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c2c(n1)C(=O)N(N=C2)C3CC3)[C@](c4ccc(c(c4)Cl)C(F)(F)F)(C5CC5)N
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c2c(n1)C(=O)N(N=C2)C3CC3)C(c4ccc(c(c4)Cl)C(F)(F)F)(C5CC5)N

238582

数据于2025-07-09公开中

PDB statistics

PDBj update info

Contact PDBj

numon