Chemical Components in the PDB

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YHV : Summary

Code

YHV

One-letter code

X

Molecule name

4-fluoro-N-[(1R,3S)-3-{(3S)-3-[(methanesulfonyl)(methyl)amino]pyrrolidin-1-yl}cyclohexyl]-7-methyl-1H-indole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-fluoro-N-[(1R,3S)-3-{(3S)-3-[(methanesulfonyl)(methyl)amino]pyrrolidin-1-yl}cyclohexyl]-7-methyl-1H-indole-2-carboxamide
OpenEye OEToolkits 2.0.7 4-fluoranyl-7-methyl-~{N}-[(1~{R},3~{S})-3-[(3~{S})-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-1~{H}-indole-2-carboxamide

Formula

C22 H31 F N4 O3 S

Formal charge

0

Molecular weight

450.57 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(C)c2[NH]c(cc12)C(=O)NC1CCCC(C1)N1CCC(C1)N(C)S(C)(=O)=O
SMILES CACTVS 3.385 CN([CH]1CCN(C1)[CH]2CCC[CH](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4c3)[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c2c1[nH]c(c2)C(=O)NC3CCCC(C3)N4CCC(C4)N(C)S(=O)(=O)C)F
Canonical SMILES CACTVS 3.385 CN([C@H]1CCN(C1)[C@H]2CCC[C@H](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4c3)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c2c1[nH]c(c2)C(=O)N[C@@H]3CCC[C@@H](C3)N4CC[C@@H](C4)N(C)S(=O)(=O)C)F

IUPAC InChI

InChI=1S/C22H31FN4O3S/c1-14-7-8-19(23)18-12-20(25-21(14)18)22(28)24-15-5-4-6-16(11-15)27-10-9-17(13-27)26(2)31(3,29)30/h7-8,12,15-17,25H,4-6,9-11,13H2,1-3H3,(H,24,28)/t15-,16+,17+/m1/s1

IUPAC InChI key

ZLVKIBLQXFILMA-IKGGRYGDSA-N
YHV

wwPDB Information

Atom count

62 (31 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