Chemical Components in the PDB

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X0R : Summary

Code

X0R

One-letter code

X

Molecule name

(R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 S-(4-bromobenzyl)-N-[{3-[(2,4-difluorophenyl)ethynyl]benzoyl}(propyl)carbamoyl]-L-cysteine
OpenEye OEToolkits 1.9.2 (2R)-2-[[[3-[2-[2,4-bis(fluoranyl)phenyl]ethynyl]phenyl]carbonyl-propyl-carbamoyl]amino]-3-[(4-bromophenyl)methylsulfanyl]propanoic acid

Formula

C29 H25 Br F2 N2 O4 S

Formal charge

0

Molecular weight

615.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(cc1)CSCC(C(=O)O)NC(=O)N(C(=O)c3cccc(C#Cc2ccc(F)cc2F)c3)CCC
SMILES CACTVS 3.385 CCCN(C(=O)N[CH](CSCc1ccc(Br)cc1)C(O)=O)C(=O)c2cccc(c2)C#Cc3ccc(F)cc3F
SMILES OpenEye OEToolkits 1.9.2 CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)NC(CSCc3ccc(cc3)Br)C(=O)O
Canonical SMILES CACTVS 3.385 CCCN(C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(O)=O)C(=O)c2cccc(c2)C#Cc3ccc(F)cc3F
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCc3ccc(cc3)Br)C(=O)O

IUPAC InChI

InChI=1S/C29H25BrF2N2O4S/c1-2-14-34(29(38)33-26(28(36)37)18-39-17-20-7-11-23(30)12-8-20)27(35)22-5-3-4-19(15-22)6-9-21-10-13-24(31)16-25(21)32/h3-5,7-8,10-13,15-16,26H,2,14,17-18H2,1H3,(H,33,38)(H,36,37)/t26-/m0/s1

IUPAC InChI key

WDPWVHPOPPOGPB-SANMLTNESA-N
X0R

wwPDB Information

Atom count

64 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-11

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned