Chemical Components in the PDB

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73S : Summary

Code

73S

One-letter code

X

Molecule name

2-azanyl-5-chloranyl-~{N}-[(9~{R})-4-(1~{H}-imidazo[4,5-c]pyridin-2-yl)-9~{H}-fluoren-9-yl]pyrimidine-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 2-azanyl-5-chloranyl-~{N}-[(9~{R})-4-(1~{H}-imidazo[4,5-c]pyridin-2-yl)-9~{H}-fluoren-9-yl]pyrimidine-4-carboxamide

Formula

C24 H16 Cl N7 O

Formal charge

0

Molecular weight

453.883 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncc(Cl)c(n1)C(=O)N[CH]2c3ccccc3c4c2cccc4c5[nH]c6ccncc6n5
SMILES OpenEye OEToolkits 2.0.5 c1ccc2c(c1)-c3c(cccc3C2NC(=O)c4c(cnc(n4)N)Cl)c5[nH]c6ccncc6n5
Canonical SMILES CACTVS 3.385 Nc1ncc(Cl)c(n1)C(=O)N[C@@H]2c3ccccc3c4c2cccc4c5[nH]c6ccncc6n5
Canonical SMILES OpenEye OEToolkits 2.0.5 c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)c4c(cnc(n4)N)Cl)c5[nH]c6ccncc6n5

IUPAC InChI

InChI=1S/C24H16ClN7O/c25-16-10-28-24(26)32-21(16)23(33)31-20-13-5-2-1-4-12(13)19-14(20)6-3-7-15(19)22-29-17-8-9-27-11-18(17)30-22/h1-11,20H,(H,29,30)(H,31,33)(H2,26,28,32)/t20-/m1/s1

IUPAC InChI key

RCHSWIOHLXMCES-HXUWFJFHSA-N
73S

wwPDB Information

Atom count

49 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-19

Last modified at

2017-08-18

Status

Released

Obsoleted

Not Assigned