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Summary Geometry Related PDB entries

A1CKQ

Summary

Name:	N-[(1R,4r)-4-(5-{(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)cyclohexyl]acetamide
Formula:	C26 H28 N8 O S
Formal charge:	0
Formula weight:	500.619 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-[(1R,4r)-4-(5-{(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)cyclohexyl]acetamide
OpenEye OEToolkits	3.1.0.0	~{N}-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)Nc1cc(ncc1c1nnc(s1)C1CCC(NC(C)=O)CC1)c1ccc2cc(C#N)cnn21
InChI	InChI	1.06	InChI=1S/C26H28N8OS/c1-15(2)30-22-11-23(24-9-8-20-10-17(12-27)13-29-34(20)24)28-14-21(22)26-33-32-25(36-26)18-4-6-19(7-5-18)31-16(3)35/h8-11,13-15,18-19H,4-7H2,1-3H3,(H,28,30)(H,31,35)/t18-,19-
InChIKey	InChI	1.06	SINWNQNTNAGUJM-WGSAOQKQSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Nc1cc(ncc1c2sc(nn2)[C@@H]3CC[C@H](CC3)NC(C)=O)c4ccc5cc(cnn45)C#N
SMILES	CACTVS	3.385	CC(C)Nc1cc(ncc1c2sc(nn2)[CH]3CC[CH](CC3)NC(C)=O)c4ccc5cc(cnn45)C#N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)Nc1cc(ncc1c2nnc(s2)C3CCC(CC3)NC(=O)C)c4ccc5n4ncc(c5)C#N
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)Nc1cc(ncc1c2nnc(s2)C3CCC(CC3)NC(=O)C)c4ccc5n4ncc(c5)C#N

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PDB entries from 2026-03-11

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