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Summary Geometry Related PDB entries

9K1

Summary

Name:	(2S)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}-3-(pyridin-3-yl)propan-1-ol
Formula:	C21 H21 N5 O
Formal charge:	0
Formula weight:	359.424 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}-3-(pyridin-3-yl)propan-1-ol
OpenEye OEToolkits	2.0.6	(2~{S})-2-[[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-pyridin-3-yl-propan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c31n(ccnc1NC(Cc2cccnc2)CO)c(cn3)c4ccc(C)cc4
InChI	InChI	1.03	InChI=1S/C21H21N5O/c1-15-4-6-17(7-5-15)19-13-24-21-20(23-9-10-26(19)21)25-18(14-27)11-16-3-2-8-22-12-16/h2-10,12-13,18,27H,11,14H2,1H3,(H,23,25)/t18-/m0/s1
InChIKey	InChI	1.03	ALAPXRDQVUXCMS-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)c2cnc3n2ccnc3N[C@H](CO)Cc4cccnc4
SMILES	CACTVS	3.385	Cc1ccc(cc1)c2cnc3n2ccnc3N[CH](CO)Cc4cccnc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)c2cnc3n2ccnc3N[C@@H](Cc4cccnc4)CO
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)c2cnc3n2ccnc3NC(Cc4cccnc4)CO

218500

PDB entries from 2024-04-17

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