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Summary Geometry Related PDB entries

A1BJ0

Summary

Name:	(3R)-3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbutanamide
Formula:	C15 H16 Br N5 O
Formal charge:	0
Formula weight:	362.224 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3R)-3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbutanamide
OpenEye OEToolkits	3.1.0.0	(3~{R})-3-[(7-bromanyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]-~{N}-methyl-butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CNC(=O)CC(C)Nc1ncnc2[NH]c3cc(Br)ccc3c12
InChI	InChI	1.06	InChI=1S/C15H16BrN5O/c1-8(5-12(22)17-2)20-14-13-10-4-3-9(16)6-11(10)21-15(13)19-7-18-14/h3-4,6-8H,5H2,1-2H3,(H,17,22)(H2,18,19,20,21)/t8-/m1/s1
InChIKey	InChI	1.06	ZCRIOTAHXCOQQU-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)C[C@@H](C)Nc1ncnc2[nH]c3cc(Br)ccc3c12
SMILES	CACTVS	3.385	CNC(=O)C[CH](C)Nc1ncnc2[nH]c3cc(Br)ccc3c12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H](CC(=O)NC)Nc1c2c3ccc(cc3[nH]c2ncn1)Br
SMILES	OpenEye OEToolkits	3.1.0.0	CC(CC(=O)NC)Nc1c2c3ccc(cc3[nH]c2ncn1)Br

248636

PDB entries from 2026-02-04

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