Chemical Components in the PDB

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C72 : Summary

Code

C72

One-letter code

X

Molecule name

2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3,2-c]pyridine-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3,2-c]pyridine-7-carboxamide
OpenEye OEToolkits 1.7.0 2-(4-chlorophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide

Formula

C19 H19 Cl N4 O S

Formal charge

0

Molecular weight

386.898 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc4ccc(c2sc1c(cnc(c1c2)NC3CCCNC3)C(=O)N)cc4
SMILES CACTVS 3.370 NC(=O)c1cnc(N[CH]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1c2cc3c(s2)c(cnc3NC4CCCNC4)C(=O)N)Cl
Canonical SMILES CACTVS 3.370 NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1c2cc3c(s2)c(cnc3N[C@H]4CCCNC4)C(=O)N)Cl

IUPAC InChI

InChI=1S/C19H19ClN4OS/c20-12-5-3-11(4-6-12)16-8-14-17(26-16)15(18(21)25)10-23-19(14)24-13-2-1-7-22-9-13/h3-6,8,10,13,22H,1-2,7,9H2,(H2,21,25)(H,23,24)/t13-/m0/s1

IUPAC InChI key

QTBPGDBHORPJSA-ZDUSSCGKSA-N
C72

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-12-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned