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Summary Geometry Related PDB entries

ZY5

Summary

Name:	4-[(E)-5,6-DIHYDRO-2,3'-BIPYRIDIN-3(4H)-YLIDENEMETHYL]-3-METHOXYPHENOL
Formula:	C18 H18 N2 O2
Formal charge:	0
Formula weight:	294.348 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[(E)-5,6-dihydro-2,3'-bipyridin-3(4H)-ylidenemethyl]-3-methoxyphenol
OpenEye OEToolkits	1.6.1	3-methoxy-4-[(E)-(2-pyridin-3-yl-5,6-dihydro-4H-pyridin-3-ylidene)methyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc1ccc(c(OC)c1)\C=C2\C(=NCCC2)c3cccnc3
SMILES_CANONICAL	CACTVS	3.352	COc1cc(O)ccc1\C=C2/CCCN=C2c3cccnc3
SMILES	CACTVS	3.352	COc1cc(O)ccc1C=C2CCCN=C2c3cccnc3
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	COc1cc(ccc1\C=C\2/CCCN=C2c3cccnc3)O
SMILES	OpenEye OEToolkits	1.6.1	COc1cc(ccc1C=C2CCCN=C2c3cccnc3)O
InChI	InChI	1.03	InChI=1S/C18H18N2O2/c1-22-17-11-16(21)7-6-13(17)10-14-4-3-9-20-18(14)15-5-2-8-19-12-15/h2,5-8,10-12,21H,3-4,9H2,1H3/b14-10+
InChIKey	InChI	1.03	KXAAIPFSUGPVMQ-GXDHUFHOSA-N

222415

PDB entries from 2024-07-10

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