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Summary Geometry Related PDB entries

A1DSA

Summary

Name:	N-[(4-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
Formula:	C14 H12 N4 O2
Formal charge:	0
Formula weight:	268.271 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1ccc(cc1)CNC(=O)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C14H12N4O2/c19-10-3-1-9(2-4-10)7-16-14(20)12-11-5-6-15-13(11)18-8-17-12/h1-6,8,19H,7H2,(H,16,20)(H,15,17,18)
InChIKey	InChI	1.06	MEXVCWBOWHNXGZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(CNC(=O)c2ncnc3[nH]ccc23)cc1
SMILES	CACTVS	3.385	Oc1ccc(CNC(=O)c2ncnc3[nH]ccc23)cc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1CNC(=O)c2c3cc[nH]c3ncn2)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1CNC(=O)c2c3cc[nH]c3ncn2)O

262513

PDB entries from 2026-11-04

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