Chemical Components in the PDB

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YQM : Summary

Code

YQM

One-letter code

X

Molecule name

Eravacycline

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(pyrrolidin-1-yl)acetamido]-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide
OpenEye OEToolkits 2.0.7 (4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{R})-4-(dimethylamino)-7-fluoranyl-1,10,11,12~{a}-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-9-(2-pyrrolidin-1-ylethanoylamino)-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide

Formula

C27 H31 F N4 O8

Formal charge

0

Molecular weight

558.555 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cc(F)c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c1O)CN1CCCC1
SMILES CACTVS 3.385 CN(C)[CH]1[CH]2C[CH]3Cc4c(F)cc(NC(=O)CN5CCCC5)c(O)c4C(=C3C(=O)[C]2(O)C(=C(C(N)=O)C1=O)O)O
SMILES OpenEye OEToolkits 2.0.7 CN(C)C1C2CC3Cc4c(cc(c(c4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCCC5)F
Canonical SMILES CACTVS 3.385 CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(F)cc(NC(=O)CN5CCCC5)c(O)c4C(=C3C(=O)[C@]2(O)C(=C(C(N)=O)C1=O)O)O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(c(c4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCCC5)F

IUPAC InChI

InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1

IUPAC InChI key

AKLMFDDQCHURPW-ISIOAQNYSA-N
YQM

wwPDB Information

Atom count

71 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-23

Last modified at

2021-05-14

Status

Released

Obsoleted

Not Assigned