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Summary Geometry Related PDB entries

JVM

Summary

Name:	1-(4-{5-[(piperidin-4-yl)methoxy]-3-[4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl}phenyl)methanamine
Formula:	C26 H28 N6 O
Formal charge:	0
Formula weight:	440.54 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(4-{5-[(piperidin-4-yl)methoxy]-3-[4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl}phenyl)methanamine
OpenEye OEToolkits	2.0.6	[4-[5-(piperidin-4-ylmethoxy)-3-[4-(1~{H}-pyrazol-4-yl)phenyl]pyrazin-2-yl]phenyl]methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NCc1ccc(cc1)c2ncc(nc2c4ccc(c3cnnc3)cc4)OCC5CCNCC5
InChI	InChI	1.03	InChI=1S/C26H28N6O/c27-13-18-1-3-21(4-2-18)25-26(22-7-5-20(6-8-22)23-14-30-31-15-23)32-24(16-29-25)33-17-19-9-11-28-12-10-19/h1-8,14-16,19,28H,9-13,17,27H2,(H,30,31)
InChIKey	InChI	1.03	MYADMJMAENDCBG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc4)c5c[nH]nc5
SMILES	CACTVS	3.385	NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc4)c5c[nH]nc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1CN)c2c(nc(cn2)OCC3CCNCC3)c4ccc(cc4)c5c[nH]nc5
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1CN)c2c(nc(cn2)OCC3CCNCC3)c4ccc(cc4)c5c[nH]nc5

222624

PDB entries from 2024-07-17

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