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Summary Geometry Related PDB entries

A1BKC

Summary

Name:	(1S,6R)-10-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,10-diazabicyclo[4.3.1]decan-4-one
Formula:	C14 H16 Cl N5 O
Formal charge:	0
Formula weight:	305.763 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(1S,6R)-10-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,10-diazabicyclo[4.3.1]decan-4-one
OpenEye OEToolkits	3.1.0.0	(1~{S},6~{R})-10-(6-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3,10-diazabicyclo[4.3.1]decan-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cc2c([NH]1)ncnc2N1C2CCCC1CNC(=O)C2
InChI	InChI	1.06	InChI=1S/C14H16ClN5O/c15-11-5-10-13(19-11)17-7-18-14(10)20-8-2-1-3-9(20)6-16-12(21)4-8/h5,7-9H,1-4,6H2,(H,16,21)(H,17,18,19)/t8-,9+/m1/s1
InChIKey	InChI	1.06	YQNFICZZYFQQBS-BDAKNGLRSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1[nH]c2ncnc(N3[C@H]4CCC[C@@H]3CC(=O)NC4)c2c1
SMILES	CACTVS	3.385	Clc1[nH]c2ncnc(N3[CH]4CCC[CH]3CC(=O)NC4)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c2c([nH]c1Cl)ncnc2N3[C@@H]4CCC[C@H]3CNC(=O)C4
SMILES	OpenEye OEToolkits	3.1.0.0	c1c2c([nH]c1Cl)ncnc2N3C4CCCC3CNC(=O)C4

248636

PDB entries from 2026-02-04

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