Chemical Components in the PDB

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71U : Summary

Code

71U

One-letter code

X

Molecule name

(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide

Formula

C22 H33 Cl N4 O2

Formal charge

0

Molecular weight

420.976 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](N)CC3CCCCC3
SMILES OpenEye OEToolkits 2.0.5 c1cc(c(cc1Cl)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)N)CN
Canonical SMILES CACTVS 3.385 NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)CC3CCCCC3
Canonical SMILES OpenEye OEToolkits 2.0.5 c1cc(c(cc1Cl)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N)CN

IUPAC InChI

InChI=1S/C22H33ClN4O2/c23-18-9-8-16(13-24)17(12-18)14-26-21(28)20-7-4-10-27(20)22(29)19(25)11-15-5-2-1-3-6-15/h8-9,12,15,19-20H,1-7,10-11,13-14,24-25H2,(H,26,28)/t19-,20+/m1/s1

IUPAC InChI key

KFAWBGCOGBILHI-UXHICEINSA-N
71U

wwPDB Information

Atom count

62 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-13

Last modified at

2017-07-21

Status

Released

Obsoleted

Not Assigned