Chemical Components in the PDB

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912 : Summary

Code

912

One-letter code

X

Molecule name

(2~{Z})-~{N}-(2-chloranyl-6-methyl-phenyl)-2-[3-[(4-methyl-4-oxidanyl-cyclohexyl)carbamoyl]phenyl]imino-1,3-thiazolidine-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{Z})-~{N}-(2-chloranyl-6-methyl-phenyl)-2-[3-[(4-methyl-4-oxidanyl-cyclohexyl)carbamoyl]phenyl]imino-1,3-thiazolidine-5-carboxamide

Formula

C25 H29 Cl N4 O3 S

Formal charge

0

Molecular weight

501.041 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cccc(Cl)c1NC(=O)[CH]2CNC(S2)=Nc3cccc(c3)C(=O)N[CH]4CC[C](C)(O)CC4
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1NC(=O)C2CNC(=Nc3cccc(c3)C(=O)NC4CCC(CC4)(C)O)S2)Cl
Canonical SMILES CACTVS 3.385 Cc1cccc(Cl)c1NC(=O)[C@H]2CNC(S2)=Nc3cccc(c3)C(=O)N[C@H]4CC[C@](C)(O)CC4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1NC(=O)C2CN/C(=N/c3cccc(c3)C(=O)NC4CCC(CC4)(C)O)/S2)Cl

IUPAC InChI

InChI=1S/C25H29ClN4O3S/c1-15-5-3-8-19(26)21(15)30-23(32)20-14-27-24(34-20)29-18-7-4-6-16(13-18)22(31)28-17-9-11-25(2,33)12-10-17/h3-8,13,17,20,33H,9-12,14H2,1-2H3,(H,27,29)(H,28,31)(H,30,32)/t17-,20-,25-/m1/s1

IUPAC InChI key

NVYXPDJGZNQIHE-FLPMJASOSA-N
912

wwPDB Information

Atom count

63 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-31

Last modified at

2017-06-02

Status

Released

Obsoleted

Not Assigned