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Summary Geometry Related PDB entries

A1PSP

Summary

Name:	N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-phenylalanine
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-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-phenylalanine
OpenEye OEToolkits	3.1.0.0	(2~{R})-3-phenyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)C(Cc1ccccc1)Nc1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C15H14N4O2/c20-15(21)12(8-10-4-2-1-3-5-10)19-14-11-6-7-16-13(11)17-9-18-14/h1-7,9,12H,8H2,(H,20,21)(H2,16,17,18,19)/t12-/m1/s1
InChIKey	InChI	1.06	JHOHBUNUXXYRRS-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@H](Cc1ccccc1)Nc2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC(=O)[CH](Cc1ccccc1)Nc2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C[C@H](C(=O)O)Nc2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CC(C(=O)O)Nc2c3cc[nH]c3ncn2

262513

PDB entries from 2026-11-04

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