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Summary Geometry Related PDB entries

A1DUX

Summary

Name:	N-{[4-(hydroxymethyl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
Formula:	C15 H14 N4 O2
Formal charge:	0
Formula weight:	282.297 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-{[4-(hydroxymethyl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[[4-(hydroxymethyl)phenyl]methyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCc1ccc(cc1)CNC(=O)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C15H14N4O2/c20-8-11-3-1-10(2-4-11)7-17-15(21)13-12-5-6-16-14(12)19-9-18-13/h1-6,9,20H,7-8H2,(H,17,21)(H,16,18,19)
InChIKey	InChI	1.06	CTTQEXGGLBXDSW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1ccc(CNC(=O)c2ncnc3[nH]ccc23)cc1
SMILES	CACTVS	3.385	OCc1ccc(CNC(=O)c2ncnc3[nH]ccc23)cc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1CNC(=O)c2c3cc[nH]c3ncn2)CO
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1CNC(=O)c2c3cc[nH]c3ncn2)CO

262513

PDB entries from 2026-11-04

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