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Summary Geometry Related PDB entries

MON

Summary

Name:	4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-PIPERAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL
Formula:	C24 H29 Cl N6 O S
Formal charge:	0
Formula weight:	485.045 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-{2-[(4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]ethyl}phenol
OpenEye OEToolkits	1.5.0	4-[2-[[4-[3-(4-chlorophenyl)propylsulfanyl]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)CCCSc2nc(nc(n2)NCCc3ccc(O)cc3)N4CCNCC4
SMILES_CANONICAL	CACTVS	3.341	Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N4CCNCC4)cc1
SMILES	CACTVS	3.341	Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N4CCNCC4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1CCNc2nc(nc(n2)SCCCc3ccc(cc3)Cl)N4CCNCC4)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CCNc2nc(nc(n2)SCCCc3ccc(cc3)Cl)N4CCNCC4)O
InChI	InChI	1.03	InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)
InChIKey	InChI	1.03	AIBKIFHSQQYXLG-UHFFFAOYSA-N

248636

PDB entries from 2026-02-04

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