Chemical Components in the PDB

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YJ1 : Summary

Code

YJ1

One-letter code

X

Molecule name

N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[4-(3-azanylpropanoylamino)cyclohexyl]-7-methyl-1~{H}-indole-2-carboxamide

Formula

C19 H26 N4 O2

Formal charge

0

Molecular weight

342.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCCC(=O)NC1CCC(CC1)NC(=O)c1cc2cccc(C)c2[NH]1
SMILES CACTVS 3.385 Cc1cccc2cc([nH]c12)C(=O)N[CH]3CC[CH](CC3)NC(=O)CCN
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc2c1[nH]c(c2)C(=O)NC3CCC(CC3)NC(=O)CCN
Canonical SMILES CACTVS 3.385 Cc1cccc2cc([nH]c12)C(=O)N[C@H]3CC[C@@H](CC3)NC(=O)CCN
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc2c1[nH]c(c2)C(=O)NC3CCC(CC3)NC(=O)CCN

IUPAC InChI

InChI=1S/C19H26N4O2/c1-12-3-2-4-13-11-16(23-18(12)13)19(25)22-15-7-5-14(6-8-15)21-17(24)9-10-20/h2-4,11,14-15,23H,5-10,20H2,1H3,(H,21,24)(H,22,25)/t14-,15-

IUPAC InChI key

AEUGFQSECICIPH-SHTZXODSSA-N
YJ1

wwPDB Information

Atom count

51 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-10

Last modified at

2021-09-17

Status

Released

Obsoleted

Not Assigned