Chemical Components in the PDB

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4CE : Summary

Code

4CE

One-letter code

X

Molecule name

(2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
OpenEye OEToolkits 1.9.2 (E)-N-[(1S)-1-[5-chloranyl-4-(4-oxidanyl-2-oxidanylidene-1H-quinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxidanylidene-propyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide

Formula

C30 H28 Cl2 N10 O4

Formal charge

0

Molecular weight

663.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc2NC(C=C(c12)O)=O)c3c(nc(n3)C(NC(C=[C@H]c4cc(ccc4n5cnnn5)Cl)=O)CC(N6CCN(CC6)C)=O)Cl
SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)C[CH](NC(=O)C=Cc2cc(Cl)ccc2n3cnnn3)c4[nH]c(Cl)c(n4)c5ccc6NC(=O)C=C(O)c6c5
SMILES OpenEye OEToolkits 1.9.2 CN1CCN(CC1)C(=O)CC(c2[nH]c(c(n2)c3ccc4c(c3)C(=CC(=O)N4)O)Cl)NC(=O)C=Cc5cc(ccc5n6cnnn6)Cl
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)C[C@H](NC(=O)\C=C\c2cc(Cl)ccc2n3cnnn3)c4[nH]c(Cl)c(n4)c5ccc6NC(=O)C=C(O)c6c5
Canonical SMILES OpenEye OEToolkits 1.9.2 CN1CCN(CC1)C(=O)C[C@@H](c2[nH]c(c(n2)c3ccc4c(c3)C(=CC(=O)N4)O)Cl)NC(=O)/C=C/c5cc(ccc5n6cnnn6)Cl

IUPAC InChI

InChI=1S/C30H28Cl2N10O4/c1-40-8-10-41(11-9-40)27(46)14-22(35-25(44)7-3-17-12-19(31)4-6-23(17)42-16-33-38-39-42)30-36-28(29(32)37-30)18-2-5-21-20(13-18)24(43)15-26(45)34-21/h2-7,12-13,15-16,22H,8-11,14H2,1H3,(H,35,44)(H,36,37)(H2,34,43,45)/b7-3+/t22-/m0/s1

IUPAC InChI key

NBMJTOOHXJGJNZ-RJOTYRNVSA-N
4CE

wwPDB Information

Atom count

74 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-27

Last modified at

2015-05-22

Status

Released

Obsoleted

Not Assigned