Chemical Components in the PDB

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65P : Summary

Code

65P

One-letter code

X

Molecule name

(2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
OpenEye OEToolkits 2.0.4 (2~{S})-2-[1-[[3,4-bis(fluoranyl)phenyl]methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Formula

C31 H32 F2 N2 O4

Formal charge

0

Molecular weight

534.594 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(F)c(cc1Cn3c2nc(C)c(c(c2cc3)c5ccc4OCCCc4c5C)C(OC(C)(C)C)C(=O)O)F
SMILES CACTVS 3.385 Cc1nc2n(Cc3ccc(F)c(F)c3)ccc2c(c4ccc5OCCCc5c4C)c1[CH](OC(C)(C)C)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 Cc1c(ccc2c1CCCO2)c3c4ccn(c4nc(c3C(C(=O)O)OC(C)(C)C)C)Cc5ccc(c(c5)F)F
Canonical SMILES CACTVS 3.385 Cc1nc2n(Cc3ccc(F)c(F)c3)ccc2c(c4ccc5OCCCc5c4C)c1[C@H](OC(C)(C)C)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1c(ccc2c1CCCO2)c3c4ccn(c4nc(c3[C@@H](C(=O)O)OC(C)(C)C)C)Cc5ccc(c(c5)F)F

IUPAC InChI

InChI=1S/C31H32F2N2O4/c1-17-20-7-6-14-38-25(20)11-9-21(17)27-22-12-13-35(16-19-8-10-23(32)24(33)15-19)29(22)34-18(2)26(27)28(30(36)37)39-31(3,4)5/h8-13,15,28H,6-7,14,16H2,1-5H3,(H,36,37)/t28-/m0/s1

IUPAC InChI key

FCHYUVWFDGOTFV-NDEPHWFRSA-N
65P

wwPDB Information

Atom count

71 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-28

Last modified at

2016-12-09

Status

Released

Obsoleted

Not Assigned