Chemical Components in the PDB

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YDJ : Summary

Code

YDJ

One-letter code

X

Molecule name

5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(carbamoylamino)-5-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
OpenEye OEToolkits 1.7.0 3-(aminocarbonylamino)-5-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide

Formula

C17 H19 F N4 O2 S

Formal charge

0

Molecular weight

362.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1sc(cc1NC(=O)N)c2cccc(F)c2)NC3CCCNC3
SMILES CACTVS 3.370 NC(=O)Nc1cc(sc1C(=O)N[CH]2CCCNC2)c3cccc(F)c3
SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)F)c2cc(c(s2)C(=O)NC3CCCNC3)NC(=O)N
Canonical SMILES CACTVS 3.370 NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3cccc(F)c3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)F)c2cc(c(s2)C(=O)N[C@H]3CCCNC3)NC(=O)N

IUPAC InChI

InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1

IUPAC InChI key

IAYGCINLNONXHY-LBPRGKRZSA-N
YDJ

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-22

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned