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Summary Geometry Related PDB entries

A1CKP

Summary

Name:	(7P,8S)-7-{(5M)-5-[1-(oxan-4-yl)-1H-1,2,3-triazol-4-yl]-4-[(propan-2-yl)amino]pyridin-2-yl}pyrrolo[1,2-b]pyridazine-3-carbonitrile
Formula:	C23 H24 N8 O
Formal charge:	0
Formula weight:	428.49 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(7P,8S)-7-{(5M)-5-[1-(oxan-4-yl)-1H-1,2,3-triazol-4-yl]-4-[(propan-2-yl)amino]pyridin-2-yl}pyrrolo[1,2-b]pyridazine-3-carbonitrile
OpenEye OEToolkits	3.1.0.0	7-[5-[1-(oxan-4-yl)-1,2,3-triazol-4-yl]-4-(propan-2-ylamino)pyridin-2-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)Nc1cc(ncc1c1nnn(c1)C1CCOCC1)c1ccc2cc(C#N)cnn21
InChI	InChI	1.06	InChI=1S/C23H24N8O/c1-15(2)27-20-10-21(23-4-3-18-9-16(11-24)12-26-31(18)23)25-13-19(20)22-14-30(29-28-22)17-5-7-32-8-6-17/h3-4,9-10,12-15,17H,5-8H2,1-2H3,(H,25,27)
InChIKey	InChI	1.06	RHQVHRVEDCPJPR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Nc1cc(ncc1c2cn(nn2)C3CCOCC3)c4ccc5cc(cnn45)C#N
SMILES	CACTVS	3.385	CC(C)Nc1cc(ncc1c2cn(nn2)C3CCOCC3)c4ccc5cc(cnn45)C#N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)Nc1cc(ncc1c2cn(nn2)C3CCOCC3)c4ccc5n4ncc(c5)C#N
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)Nc1cc(ncc1c2cn(nn2)C3CCOCC3)c4ccc5n4ncc(c5)C#N

250059

PDB entries from 2026-03-04

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