Chemical Components in the PDB

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9RL : Summary

Code

9RL

One-letter code

X

Molecule name

(2R,3S)-4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)butan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3S)-4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)butan-2-ol
OpenEye OEToolkits 2.0.6 (2~{R},3~{S})-4-(4-chlorophenyl)-2-phenyl-3-(1,2,4-triazol-1-yl)butan-2-ol

Formula

C18 H18 Cl N3 O

Formal charge

0

Molecular weight

327.808 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(C(C)(O)c1ccccc1)n2cncn2)c3ccc(cc3)Cl
SMILES CACTVS 3.385 C[C](O)([CH](Cc1ccc(Cl)cc1)n2cncn2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccccc1)(C(Cc2ccc(cc2)Cl)n3cncn3)O
Canonical SMILES CACTVS 3.385 C[C@](O)([C@H](Cc1ccc(Cl)cc1)n2cncn2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@](c1ccccc1)([C@H](Cc2ccc(cc2)Cl)n3cncn3)O

IUPAC InChI

InChI=1S/C18H18ClN3O/c1-18(23,15-5-3-2-4-6-15)17(22-13-20-12-21-22)11-14-7-9-16(19)10-8-14/h2-10,12-13,17,23H,11H2,1H3/t17-,18+/m0/s1

IUPAC InChI key

YULDTPKHZNKFEY-ZWKOTPCHSA-N
9RL

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-04

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned