Chemical Components in the PDB

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7B6 : Summary

Code

7B6

One-letter code

X

Molecule name

(2~{S})-6-azanyl-2-[[(2~{R})-1-[[(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-6-azanyl-2-[[(2~{R})-1-[[(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid

Formula

C23 H40 N4 O4

Formal charge

0

Molecular weight

436.588 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCCC[CH](NC(=O)N[CH](CC1CCCCC1)C(=O)N[CH]2C[CH]3CC[CH]2C3)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C1CCC(CC1)CC(C(=O)NC2CC3CCC2C3)NC(=O)NC(CCCCN)C(=O)O
Canonical SMILES CACTVS 3.385 NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1CCC(CC1)C[C@H](C(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)NC(=O)N[C@@H](CCCCN)C(=O)O

IUPAC InChI

InChI=1S/C23H40N4O4/c24-11-5-4-8-18(22(29)30)26-23(31)27-20(13-15-6-2-1-3-7-15)21(28)25-19-14-16-9-10-17(19)12-16/h15-20H,1-14,24H2,(H,25,28)(H,29,30)(H2,26,27,31)/t16-,17+,18-,19-,20+/m0/s1

IUPAC InChI key

HKPGTWCJLYFZSN-LJDSDSDDSA-N
7B6

wwPDB Information

Atom count

71 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-28

Last modified at

2016-10-21

Status

Released

Obsoleted

Not Assigned