Chemical Components in the PDB

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865 : Summary

Code

865

One-letter code

X

Molecule name

7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
OpenEye OEToolkits 1.9.2 7-(2-imidazol-1-yl-4-methyl-pyridin-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1-(2-oxidanylidene-2-piperazin-1-yl-ethyl)indole-2-carboxylic acid

Formula

C37 H36 N6 O4

Formal charge

0

Molecular weight

628.72 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCNCC1)Cn5c4c(c3c(ccnc3n2ccnc2)C)cccc4c(c5C(=O)O)CCCOc7c6ccccc6ccc7
SMILES CACTVS 3.385 Cc1ccnc(n2ccnc2)c1c3cccc4c(CCCOc5cccc6ccccc56)c(n(CC(=O)N7CCNCC7)c34)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 Cc1ccnc(c1c2cccc3c2n(c(c3CCCOc4cccc5c4cccc5)C(=O)O)CC(=O)N6CCNCC6)n7ccnc7
Canonical SMILES CACTVS 3.385 Cc1ccnc(n2ccnc2)c1c3cccc4c(CCCOc5cccc6ccccc56)c(n(CC(=O)N7CCNCC7)c34)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccnc(c1c2cccc3c2n(c(c3CCCOc4cccc5c4cccc5)C(=O)O)CC(=O)N6CCNCC6)n7ccnc7

IUPAC InChI

InChI=1S/C37H36N6O4/c1-25-14-15-40-36(42-21-18-39-24-42)33(25)30-11-5-10-28-29(12-6-22-47-31-13-4-8-26-7-2-3-9-27(26)31)35(37(45)46)43(34(28)30)23-32(44)41-19-16-38-17-20-41/h2-5,7-11,13-15,18,21,24,38H,6,12,16-17,19-20,22-23H2,1H3,(H,45,46)

IUPAC InChI key

ZZKICOFWGKKSRR-UHFFFAOYSA-N
865

wwPDB Information

Atom count

83 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-10

Last modified at

2015-05-01

Status

Released

Obsoleted

Not Assigned