Chemical Components in the PDB

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4O0 : Summary

Code

4O0

One-letter code

X

Molecule name

3-({6-chloro-7-fluoro-2-methyl-1-[2-oxo-2-(spiro[cyclopropane-1,3'-indol]-1'(2'H)-yl)ethyl]-1H-indol-3-yl}sulfanyl)-2-fluorobenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-({6-chloro-7-fluoro-2-methyl-1-[2-oxo-2-(spiro[cyclopropane-1,3'-indol]-1'(2'H)-yl)ethyl]-1H-indol-3-yl}sulfanyl)-2-fluorobenzoic acid
OpenEye OEToolkits 1.9.2 3-[6-chloranyl-7-fluoranyl-2-methyl-1-(2-oxidanylidene-2-spiro[2H-indole-3,1'-cyclopropane]-1-yl-ethyl)indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid

Formula

C28 H21 Cl F2 N2 O3 S

Formal charge

0

Molecular weight

538.993 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(n2c1c(c(Cl)ccc1c(c2C)Sc3cccc(c3F)C(O)=O)F)C(N5CC4(CC4)c6c5cccc6)=O
SMILES CACTVS 3.385 Cc1n(CC(=O)N2CC3(CC3)c4ccccc24)c5c(F)c(Cl)ccc5c1Sc6cccc(C(O)=O)c6F
SMILES OpenEye OEToolkits 1.9.2 Cc1c(c2ccc(c(c2n1CC(=O)N3CC4(CC4)c5c3cccc5)F)Cl)Sc6cccc(c6F)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1n(CC(=O)N2CC3(CC3)c4ccccc24)c5c(F)c(Cl)ccc5c1Sc6cccc(C(O)=O)c6F
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c2ccc(c(c2n1CC(=O)N3CC4(CC4)c5c3cccc5)F)Cl)Sc6cccc(c6F)C(=O)O

IUPAC InChI

InChI=1S/C28H21ClF2N2O3S/c1-15-26(37-21-8-4-5-16(23(21)30)27(35)36)17-9-10-19(29)24(31)25(17)32(15)13-22(34)33-14-28(11-12-28)18-6-2-3-7-20(18)33/h2-10H,11-14H2,1H3,(H,35,36)

IUPAC InChI key

YFALJJNRFPFPRE-UHFFFAOYSA-N
4O0

wwPDB Information

Atom count

58 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-23

Last modified at

2015-10-09

Status

Released

Obsoleted

Not Assigned