English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1A80

Summary

Name:	(2S)-3-(4-fluorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C15 H15 F N4 O
Formal charge:	0
Formula weight:	286.304 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2S)-3-(4-fluorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OpenEye OEToolkits	3.1.0.0	(2~{S})-3-(4-fluorophenyl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C15H15FN4O/c16-11-3-1-10(2-4-11)7-12(8-21)20-15-13-5-6-17-14(13)18-9-19-15/h1-6,9,12,21H,7-8H2,(H2,17,18,19,20)/t12-/m0/s1
InChIKey	InChI	1.06	NONWZFNTVFFCMW-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC[CH](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C[C@@H](CO)Nc2c3cc[nH]c3ncn2)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1CC(CO)Nc2c3cc[nH]c3ncn2)F

250835

PDB entries from 2026-03-18

PDB statistics

PDBj update info

Contact PDBj

numon