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Summary Geometry PCM/PTM Related PDB entries

A1C67

Summary

Name:	N-[(3M)-3-{2-[(1-ethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1-methyl-1H-indol-6-yl]propanamide
Formula:	C21 H23 N7 O
Formal charge:	0
Formula weight:	389.454 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-[(3M)-3-{2-[(1-ethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1-methyl-1H-indol-6-yl]propanamide
OpenEye OEToolkits	3.1.0.0	~{N}-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1-methyl-indol-6-yl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCn1cc(Nc2nc(ccn2)c2cn(C)c3cc(NC(=O)CC)ccc32)cn1
InChI	InChI	1.06	InChI=1S/C21H23N7O/c1-4-20(29)24-14-6-7-16-17(13-27(3)19(16)10-14)18-8-9-22-21(26-18)25-15-11-23-28(5-2)12-15/h6-13H,4-5H2,1-3H3,(H,24,29)(H,22,25,26)
InChIKey	InChI	1.06	VKNGNJRMBYZGNP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1cc(Nc2nccc(n2)c3cn(C)c4cc(NC(=O)CC)ccc34)cn1
SMILES	CACTVS	3.385	CCn1cc(Nc2nccc(n2)c3cn(C)c4cc(NC(=O)CC)ccc34)cn1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)Nc1ccc2c(c1)n(cc2c3ccnc(n3)Nc4cnn(c4)CC)C
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)Nc1ccc2c(c1)n(cc2c3ccnc(n3)Nc4cnn(c4)CC)C

254587

PDB entries from 2026-06-03

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