Chemical Components in the PDB

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A1AE2 : Summary

Code

A1AE2

One-letter code

X

Molecule name

(2S)-1-[(3-{1-[4-(4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butyl]-1H-1,2,3-triazol-4-yl}propyl)amino]-3-(2-propylphenoxy)propan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-[(3-{1-[4-(4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butyl]-1H-1,2,3-triazol-4-yl}propyl)amino]-3-(2-propylphenoxy)propan-2-ol
OpenEye OEToolkits 2.0.7 (2~{S})-1-[3-[1-[4-[4-[(2~{S})-2-oxidanyl-3-(propan-2-ylamino)propoxy]phenyl]butyl]-1,2,3-triazol-4-yl]propylamino]-3-(2-propylphenoxy)propan-2-ol

Formula

C33 H51 N5 O4

Formal charge

0

Molecular weight

581.789 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)NCC(O)COc1ccc(CCCCn2cc(nn2)CCCNCC(O)COc2ccccc2CCC)cc1
SMILES CACTVS 3.385 CCCc1ccccc1OC[CH](O)CNCCCc2cn(CCCCc3ccc(OC[CH](O)CNC(C)C)cc3)nn2
SMILES OpenEye OEToolkits 2.0.7 CCCc1ccccc1OCC(CNCCCc2cn(nn2)CCCCc3ccc(cc3)OCC(CNC(C)C)O)O
Canonical SMILES CACTVS 3.385 CCCc1ccccc1OC[C@@H](O)CNCCCc2cn(CCCCc3ccc(OC[C@@H](O)CNC(C)C)cc3)nn2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCc1ccccc1OC[C@H](CNCCCc2cn(nn2)CCCCc3ccc(cc3)OC[C@H](CNC(C)C)O)O

IUPAC InChI

InChI=1S/C33H51N5O4/c1-4-10-28-12-5-6-14-33(28)42-25-30(39)21-34-19-9-13-29-23-38(37-36-29)20-8-7-11-27-15-17-32(18-16-27)41-24-31(40)22-35-26(2)3/h5-6,12,14-18,23,26,30-31,34-35,39-40H,4,7-11,13,19-22,24-25H2,1-3H3

IUPAC InChI key

YQSRDTSIHACZCZ-UHFFFAOYSA-N
A1AE2

wwPDB Information

Atom count

93 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-02-19

Last modified at

2024-07-12

Status

Released

Obsoleted

Not Assigned