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Summary Geometry Related PDB entries

A1B43

Summary

Name:	(1S,4S,6R)-2-[(1-methyl-1H-pyrazol-4-yl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide
Formula:	C13 H18 N4 O2
Formal charge:	0
Formula weight:	262.308 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(1S,4S,6R)-2-[(1-methyl-1H-pyrazol-4-yl)acetyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide
OpenEye OEToolkits	3.1.0.0	(1~{R},4~{S},6~{S})-2-[2-(1-methylpyrazol-4-yl)ethanoyl]-2-azabicyclo[4.1.0]heptane-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Cc1cn(C)nc1)N1CC(CC2CC21)C(N)=O
InChI	InChI	1.06	InChI=1S/C13H18N4O2/c1-16-6-8(5-15-16)2-12(18)17-7-10(13(14)19)3-9-4-11(9)17/h5-6,9-11H,2-4,7H2,1H3,(H2,14,19)/t9?,10-,11+/m0/s1
InChIKey	InChI	1.06	RWVQDFULFQCOIU-QXXIUIOUSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(CC(=O)N2C[C@H](C[C@H]3C[C@@H]23)C(N)=O)cn1
SMILES	CACTVS	3.385	Cn1cc(CC(=O)N2C[CH](C[CH]3C[CH]23)C(N)=O)cn1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1cc(cn1)CC(=O)N2C[C@H](C[C@@H]3[C@H]2C3)C(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1cc(cn1)CC(=O)N2CC(CC3C2C3)C(=O)N

248636

PDB entries from 2026-02-04

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