Chemical Components in the PDB

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0HL : Summary

Code

0HL

One-letter code

X

Molecule name

4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thiophen-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thiophen-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide
OpenEye OEToolkits 1.7.6 4-[[(3R)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxidanylidene-pyrrolidin-1-yl]methyl]thiophene-2-carboximidamide

Formula

C26 H26 N4 O4 S3

Formal charge

0

Molecular weight

554.704 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2cc1cc(OC)ccc1cc2)N(Cc3ccsc3)C4C(=O)N(CC4)Cc5cc(sc5)C(=[N@H])N
SMILES CACTVS 3.370 COc1ccc2ccc(cc2c1)[S](=O)(=O)N(Cc3cscc3)[CH]4CCN(Cc5csc(c5)C(N)=N)C4=O
SMILES OpenEye OEToolkits 1.7.6 COc1ccc2ccc(cc2c1)S(=O)(=O)N(Cc3ccsc3)C4CCN(C4=O)Cc5cc(sc5)C(=N)N
Canonical SMILES CACTVS 3.370 COc1ccc2ccc(cc2c1)[S](=O)(=O)N(Cc3cscc3)[C@@H]4CCN(Cc5csc(c5)C(N)=N)C4=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\c1cc(cs1)CN2CC[C@H](C2=O)N(Cc3ccsc3)S(=O)(=O)c4ccc5ccc(cc5c4)OC)/N

IUPAC InChI

InChI=1S/C26H26N4O4S3/c1-34-21-4-2-19-3-5-22(12-20(19)11-21)37(32,33)30(14-17-7-9-35-15-17)23-6-8-29(26(23)31)13-18-10-24(25(27)28)36-16-18/h2-5,7,9-12,15-16,23H,6,8,13-14H2,1H3,(H3,27,28)/t23-/m1/s1

IUPAC InChI key

GWOFKCKOEZWDOK-HSZRJFAPSA-N
0HL

wwPDB Information

Atom count

63 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-18

Last modified at

2012-11-16

Status

Released

Obsoleted

Not Assigned