Chemical Components in the PDB

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MIN : Summary

Code

MIN

One-letter code

X

Molecule name

METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-D-phenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide
OpenEye OEToolkits 1.7.0 (2S)-N-[(4-azanylcyclohexyl)methyl]-1-[(2R)-2-(methylamino)-3-phenyl-propanoyl]pyrrolidine-2-carboxamide

Formula

C22 H34 N4 O2

Formal charge

0

Molecular weight

386.531 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC1CCC(N)CC1)C3N(C(=O)C(NC)Cc2ccccc2)CCC3
SMILES CACTVS 3.370 CN[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NC[CH]3CC[CH](N)CC3
SMILES OpenEye OEToolkits 1.7.0 CNC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NCC3CCC(CC3)N
Canonical SMILES CACTVS 3.370 CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NC[C@@H]3CC[C@@H](N)CC3
Canonical SMILES OpenEye OEToolkits 1.7.0 CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCC3CCC(CC3)N

IUPAC InChI

InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18-,19-,20+/m1/s1

IUPAC InChI key

MDSVGJAUFNXYRR-WTGUMLROSA-N

Has sub-components

ZAE , PRO , CHN
MIN

wwPDB Information

Atom count

62 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned