Chemical Components in the PDB

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IRD : Summary

Code

IRD

One-letter code

X

Molecule name

(3~{S})-1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-methyl-pent-1-yn-3-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 (3~{S})-1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-methyl-pent-1-yn-3-ol

Formula

C21 H22 N4 O

Formal charge

0

Molecular weight

346.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[C](C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1
SMILES OpenEye OEToolkits 2.0.7 CCC(C)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O
Canonical SMILES CACTVS 3.385 CC[C@](C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@@](C)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O

IUPAC InChI

InChI=1S/C21H22N4O/c1-3-21(2,26)10-9-13-7-8-16-15(11-13)18-17(24-16)6-4-5-14-12-23-20(22)25-19(14)18/h7-8,11-12,24,26H,3-6H2,1-2H3,(H2,22,23,25)/t21-/m0/s1

IUPAC InChI key

ALQLTPNCVCECNJ-NRFANRHFSA-N
IRD

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-07

Last modified at

2023-04-14

Status

Released

Obsoleted

Not Assigned