Chemical Components in the PDB

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G1D : Summary

Code

G1D

One-letter code

X

Molecule name

Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[2-(pyridin-3-yl)ethyl]-D-phenylalaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[2-(pyridin-3-yl)ethyl]-D-phenylalaninamide
OpenEye OEToolkits 2.0.6 ~{tert}-butyl ~{N}-[(2~{S})-1-[[(2~{R})-1-oxidanylidene-3-phenyl-1-(2-pyridin-3-ylethylamino)propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate

Formula

C30 H38 N4 O3

Formal charge

0

Molecular weight

502.648 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(C(NCC(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)NCCc3cccnc3
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](CN[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)OC(=O)NC(Cc1ccccc1)CNC(Cc2ccccc2)C(=O)NCCc3cccnc3
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[C@H](CN[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CN[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3

IUPAC InChI

InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)34-26(19-23-11-6-4-7-12-23)22-33-27(20-24-13-8-5-9-14-24)28(35)32-18-16-25-15-10-17-31-21-25/h4-15,17,21,26-27,33H,16,18-20,22H2,1-3H3,(H,32,35)(H,34,36)/t26-,27+/m0/s1

IUPAC InChI key

YWYQRVKPXANWKY-RRPNLBNLSA-N
G1D

wwPDB Information

Atom count

75 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-02

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned