Chemical Components in the PDB

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A1AEG : Summary

Code

A1AEG

One-letter code

X

Molecule name

(7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid
OpenEye OEToolkits 2.0.7 2-[7-methoxy-2-[2-[(1~{S},3~{S})-3-(3-methoxy-2-methyl-5-nitro-phenyl)-1-methyl-5-oxidanylidene-1,3-dihydroimidazo[1,5-a]pyridin-2-yl]-2-oxidanylidene-ethoxy]quinolin-8-yl]ethanoic acid

Formula

C30 H28 N4 O9

Formal charge

0

Molecular weight

588.565 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)Cc1c(OC)ccc2ccc(nc21)OCC(=O)N1C(C)C2=CC=CC(=O)N2C1c1cc(cc(OC)c1C)[N+]([O-])=O
SMILES CACTVS 3.385 COc1cc(cc([CH]2N([CH](C)C3=CC=CC(=O)N23)C(=O)COc4ccc5ccc(OC)c(CC(O)=O)c5n4)c1C)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(cc1OC)[N+](=O)[O-])C2N(C(C3=CC=CC(=O)N23)C)C(=O)COc4ccc5ccc(c(c5n4)CC(=O)O)OC
Canonical SMILES CACTVS 3.385 COc1cc(cc([C@H]2N([C@@H](C)C3=CC=CC(=O)N23)C(=O)COc4ccc5ccc(OC)c(CC(O)=O)c5n4)c1C)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(cc1OC)[N+](=O)[O-])[C@H]2N([C@H](C3=CC=CC(=O)N23)C)C(=O)COc4ccc5ccc(c(c5n4)CC(=O)O)OC

IUPAC InChI

InChI=1S/C30H28N4O9/c1-16-20(12-19(34(39)40)13-24(16)42-4)30-32(17(2)22-6-5-7-26(35)33(22)30)27(36)15-43-25-11-9-18-8-10-23(41-3)21(14-28(37)38)29(18)31-25/h5-13,17,30H,14-15H2,1-4H3,(H,37,38)/t17-,30-/m0/s1

IUPAC InChI key

DVMANWDLYSAEPI-ZOKDDAQRSA-N
A1AEG

wwPDB Information

Atom count

71 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-02-07

Last modified at

2024-06-28

Status

Released

Obsoleted

Not Assigned