Chemical Components in the PDB

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ZNM : Summary

Code

ZNM

One-letter code

X

Molecule name

3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
OpenEye OEToolkits 2.0.7 3-[(1~{R},3~{R})-1-[2,6-bis(fluoranyl)-4-[[1-(3-fluoranylpropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-bis(fluoranyl)propan-1-ol

Formula

C27 H31 F5 N4 O

Formal charge

0

Molecular weight

522.553 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FCCCN1CC(C1)Nc1cc(F)c(c(F)c1)C1c2[NH]c3ccccc3c2CC(C)N1CC(F)(F)CO
SMILES CACTVS 3.385 C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(F)(F)CO)c4c(F)cc(NC5CN(CCCF)C5)cc4F
SMILES OpenEye OEToolkits 2.0.7 CC1Cc2c3ccccc3[nH]c2C(N1CC(CO)(F)F)c4c(cc(cc4F)NC5CN(C5)CCCF)F
Canonical SMILES CACTVS 3.385 C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c4c(F)cc(NC5CN(CCCF)C5)cc4F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1CC(CO)(F)F)c4c(cc(cc4F)NC5CN(C5)CCCF)F

IUPAC InChI

InChI=1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1

IUPAC InChI key

GQCXHIKRWBIQMD-AKJBCIBTSA-N
ZNM

wwPDB Information

Atom count

68 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-11

Last modified at

2021-05-28

Status

Released

Obsoleted

Not Assigned