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Summary Geometry Related PDB entries

A1BLP

Summary

Name:	(2P)-2-(4-{[(3R)-1-methylpiperidin-3-yl]amino}-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl)-5-(trifluoromethyl)phenol
Formula:	C20 H23 F3 N4 O
Formal charge:	0
Formula weight:	392.418 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2P)-2-(4-{[(3R)-1-methylpiperidin-3-yl]amino}-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl)-5-(trifluoromethyl)phenol
OpenEye OEToolkits	3.1.0.0	2-[4-[[(3~{R})-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5~{H}-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN1CCCC(Nc2nnc(c3ccc(cc3O)C(F)(F)F)c3CCCc23)C1
InChI	InChI	1.06	InChI=1S/C20H23F3N4O/c1-27-9-3-4-13(11-27)24-19-15-6-2-5-14(15)18(25-26-19)16-8-7-12(10-17(16)28)20(21,22)23/h7-8,10,13,28H,2-6,9,11H2,1H3,(H,24,26)/t13-/m1/s1
InChIKey	InChI	1.06	RNMZAJDQUZRCLD-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC[C@H](C1)Nc2nnc(c3CCCc23)c4ccc(cc4O)C(F)(F)F
SMILES	CACTVS	3.385	CN1CCC[CH](C1)Nc2nnc(c3CCCc23)c4ccc(cc4O)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1CCC[C@H](C1)Nc2c3c(c(nn2)c4ccc(cc4O)C(F)(F)F)CCC3
SMILES	OpenEye OEToolkits	3.1.0.0	CN1CCCC(C1)Nc2c3c(c(nn2)c4ccc(cc4O)C(F)(F)F)CCC3

247536

PDB entries from 2026-01-14

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