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Summary Geometry Related PDB entries

A1A72

Summary

Name:	(1R,2R)-1-(4-chlorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,3-diol
Formula:	C15 H15 Cl N4 O2
Formal charge:	0
Formula weight:	318.758 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(1R,2R)-1-(4-chlorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,3-diol
OpenEye OEToolkits	3.1.0.0	(1~{R},2~{R})-1-(4-chlorophenyl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propane-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc(cc1)C(O)C(CO)Nc1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C15H15ClN4O2/c16-10-3-1-9(2-4-10)13(22)12(7-21)20-15-11-5-6-17-14(11)18-8-19-15/h1-6,8,12-13,21-22H,7H2,(H2,17,18,19,20)/t12-,13-/m1/s1
InChIKey	InChI	1.06	MPXKANAKQHESJS-CHWSQXEVSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H](Nc1ncnc2[nH]ccc12)[C@H](O)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	OC[CH](Nc1ncnc2[nH]ccc12)[CH](O)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1[C@H]([C@@H](CO)Nc2c3cc[nH]c3ncn2)O)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(C(CO)Nc2c3cc[nH]c3ncn2)O)Cl

250835

PDB entries from 2026-03-18

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