Chemical Components in the PDB

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X24 : Summary

Code

X24

One-letter code

X

Molecule name

TERT-BUTYL [(TRANS-4-{[({2-[4-(AMINOMETHYL)PHENYL]QUINOLIN-4-YL}CARBONYL)AMINO]METHYL}CYCLOHEXYL)METHYL]CARBAMATE

Systematic names

ProgramVersionName
ACDLabs 10.04 tert-butyl [(trans-4-{[({2-[4-(aminomethyl)phenyl]quinolin-4-yl}carbonyl)amino]methyl}cyclohexyl)methyl]carbamate
OpenEye OEToolkits 1.6.1 tert-butyl N-[[4-[[[2-[4-(aminomethyl)phenyl]quinolin-4-yl]carbonylamino]methyl]cyclohexyl]methyl]carbamate

Formula

C30 H38 N4 O3

Formal charge

0

Molecular weight

502.648 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(C)(C)C)NCC1CCC(CC1)CNC(=O)c2c4ccccc4nc(c2)c3ccc(cc3)CN
SMILES CACTVS 3.352 CC(C)(C)OC(=O)NC[CH]1CC[CH](CC1)CNC(=O)c2cc(nc3ccccc23)c4ccc(CN)cc4
SMILES OpenEye OEToolkits 1.6.1 CC(C)(C)OC(=O)NCC1CCC(CC1)CNC(=O)c2cc(nc3c2cccc3)c4ccc(cc4)CN
Canonical SMILES CACTVS 3.352 CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](CC1)CNC(=O)c2cc(nc3ccccc23)c4ccc(CN)cc4
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)(C)OC(=O)NCC1CCC(CC1)CNC(=O)c2cc(nc3c2cccc3)c4ccc(cc4)CN

IUPAC InChI

InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-19-22-10-8-21(9-11-22)18-32-28(35)25-16-27(23-14-12-20(17-31)13-15-23)34-26-7-5-4-6-24(25)26/h4-7,12-16,21-22H,8-11,17-19,31H2,1-3H3,(H,32,35)(H,33,36)/t21-,22-

IUPAC InChI key

XMVDERVZJOZBTJ-HZCBDIJESA-N
X24

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

2010-01-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned