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Summary Geometry Related PDB entries

A1BLQ

Summary

Name:	(2P)-2-(4-{[(3R)-1-methylpiperidin-3-yl]amino}-5,6,7,8-tetrahydrophthalazin-1-yl)-5-(trifluoromethyl)phenol
Formula:	C21 H25 F3 N4 O
Formal charge:	0
Formula weight:	406.445 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2P)-2-(4-{[(3R)-1-methylpiperidin-3-yl]amino}-5,6,7,8-tetrahydrophthalazin-1-yl)-5-(trifluoromethyl)phenol
OpenEye OEToolkits	3.1.0.0	2-[4-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN1CCCC(Nc2nnc(c3ccc(cc3O)C(F)(F)F)c3CCCCc23)C1
InChI	InChI	1.06	InChI=1S/C21H25F3N4O/c1-28-10-4-5-14(12-28)25-20-16-7-3-2-6-15(16)19(26-27-20)17-9-8-13(11-18(17)29)21(22,23)24/h8-9,11,14,29H,2-7,10,12H2,1H3,(H,25,27)/t14-/m1/s1
InChIKey	InChI	1.06	YVCOPUPWDKEPBL-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC[C@H](C1)Nc2nnc(c3CCCCc23)c4ccc(cc4O)C(F)(F)F
SMILES	CACTVS	3.385	CN1CCC[CH](C1)Nc2nnc(c3CCCCc23)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)CCCC3
SMILES	OpenEye OEToolkits	3.1.0.0	CN1CCCC(C1)Nc2c3c(c(nn2)c4ccc(cc4O)C(F)(F)F)CCCC3

247947

PDB entries from 2026-01-21

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