Chemical Components in the PDB

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C4V : Summary

Code

C4V

One-letter code

X

Molecule name

(1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
OpenEye OEToolkits 2.0.6 (1~{R},2~{S})-2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

Formula

C26 H35 N3 O3

Formal charge

0

Molecular weight

437.574 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(CN(CC(C)C)c1ccc(cc1NC(Nc2ccc(cc2)C)=O)C3C(C(=O)O)C3)C
SMILES CACTVS 3.385 CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc2ccc(C)cc2)[CH]3C[CH]3C(O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)CC(C)C)C3CC3C(=O)O
Canonical SMILES CACTVS 3.385 CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc2ccc(C)cc2)[C@H]3C[C@H]3C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)CC(C)C)[C@H]3C[C@H]3C(=O)O

IUPAC InChI

InChI=1S/C26H35N3O3/c1-16(2)14-29(15-17(3)4)24-11-8-19(21-13-22(21)25(30)31)12-23(24)28-26(32)27-20-9-6-18(5)7-10-20/h6-12,16-17,21-22H,13-15H2,1-5H3,(H,30,31)(H2,27,28,32)/t21-,22-/m1/s1

IUPAC InChI key

VZYCPKLOYXSKAB-FGZHOGPDSA-N
C4V

wwPDB Information

Atom count

67 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-13

Last modified at

2018-03-16

Status

Released

Obsoleted

Not Assigned