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Summary Geometry Related PDB entries

RPF

Summary

Name:	1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE
Formula:	C31 H37 N3 O5
Formal charge:	0
Formula weight:	531.643 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(6S)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-[(1,2,3,4-tetrahydroquinolin-7-yloxy)methyl]piperazin-2-one
OpenEye OEToolkits	1.5.0	(6S)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-(1,2,3,4-tetrahydroquinolin-7-yloxymethyl)piperazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C5N(c2ccc(OCCCOCc1ccccc1OC)cc2)C(COc4ccc3c(NCCC3)c4)CNC5
SMILES_CANONICAL	CACTVS	3.341	COc1ccccc1COCCCOc2ccc(cc2)N3[C@@H](CNCC3=O)COc4ccc5CCCNc5c4
SMILES	CACTVS	3.341	COc1ccccc1COCCCOc2ccc(cc2)N3[CH](CNCC3=O)COc4ccc5CCCNc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1ccccc1COCCCOc2ccc(cc2)N3[C@@H](CNCC3=O)COc4ccc5c(c4)NCCC5
SMILES	OpenEye OEToolkits	1.5.0	COc1ccccc1COCCCOc2ccc(cc2)N3C(CNCC3=O)COc4ccc5c(c4)NCCC5
InChI	InChI	1.03	InChI=1S/C31H37N3O5/c1-36-30-8-3-2-6-24(30)21-37-16-5-17-38-27-13-10-25(11-14-27)34-26(19-32-20-31(34)35)22-39-28-12-9-23-7-4-15-33-29(23)18-28/h2-3,6,8-14,18,26,32-33H,4-5,7,15-17,19-22H2,1H3/t26-/m0/s1
InChIKey	InChI	1.03	JXFXZCANEQOOHW-SANMLTNESA-N

248942

PDB entries from 2026-02-11

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