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Summary Geometry Related PDB entries

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Summary

Name:	7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline
Formula:	C31 H30 N4 O2
Formal charge:	0
Formula weight:	490.596 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline
OpenEye OEToolkits	1.7.0	7-methoxy-4-[(1S,3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1cnc6c(c1N3CCCC(c2ccccc2)C3)cc(OCCc4nc5c(cc4)cccc5)c(OC)c6
SMILES_CANONICAL	CACTVS	3.370	COc1cc2ncnc(N3CCC[C@H](C3)c4ccccc4)c2cc1OCCc5ccc6ccccc6n5
SMILES	CACTVS	3.370	COc1cc2ncnc(N3CCC[CH](C3)c4ccccc4)c2cc1OCCc5ccc6ccccc6n5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	COc1cc2c(cc1OCCc3ccc4ccccc4n3)c(ncn2)[N@]5CCC[C@H](C5)c6ccccc6
SMILES	OpenEye OEToolkits	1.7.0	COc1cc2c(cc1OCCc3ccc4ccccc4n3)c(ncn2)N5CCCC(C5)c6ccccc6
InChI	InChI	1.03	InChI=1S/C31H30N4O2/c1-36-29-19-28-26(18-30(29)37-17-15-25-14-13-23-10-5-6-12-27(23)34-25)31(33-21-32-28)35-16-7-11-24(20-35)22-8-3-2-4-9-22/h2-6,8-10,12-14,18-19,21,24H,7,11,15-17,20H2,1H3/t24-/m1/s1
InChIKey	InChI	1.03	MUQUFIBWWXZLNL-XMMPIXPASA-N

218853

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